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QUANTUM Solvation model, Calculation of Solvation Free energies.
Solvation free energy is important in every QUANTUM module. The accuracy of solvation energy calculations is a key component in solubility, logP, pKa and ligand binding affinity predictions. The figure below demonstrates the correlation between experimental values of the solvation free energies in water for more than 300 organic molecules and ions and those calculated by Quantum 3.2 (see the Table at the bottom of the page).
QUANTUM uses Quantum Mechanics to calculate the electronic densities of the molecules in aqueous environment. The surrounding water molecules are simulated with the help of our continuos solvation model (http://xxx.lanl.gov/abs/cond-mat/0601129). The model provides a good approximation both for short and long range water electrostatics, as well as for the short-range non-polar forces (hydrophobic effect).
The table below contains (in the horizontal order):
- the compound's common name
- experimental value of the solvation free energy (kC/mole)
- calculated value of the solvation free energy (kC/mole)
The Root Mean Square (RMS) difference between the calculated and the experimental values of the solvation free energies is 1,2 kC/mole. The solvation model is used both in IC50 and pKa calculations.
Compound |
Es exp., kC/mol |
Es calc., kC/mol |
|---|---|---|
tetrachloroethylene |
0.1 |
0.1 |
2-chlorobutane |
0.1 |
0.1 |
dichloromethane |
-1.4 |
-1.4 |
2-methylpyridine |
-4.6 |
-4.6 |
1-chloropentane |
-0.1 |
-0.1 |
tetrachloromethane |
0.1 |
0.1 |
1-chloropropane |
-0.4 |
-0.3 |
chloroethane |
-0.6 |
-0.6 |
phenol |
-6.5 |
-6.5 |
m-xylene |
-0.8 |
-0.8 |
benzoic acid ION |
-71.5 |
-71.5 |
p-hydroxybenzaldehyde |
-10.5 |
-10.4 |
dimethylamine |
-4.3 |
-4.2 |
1-bromo-isobutane |
-0.0 |
-0.1 |
1-bromobutane |
-0.4 |
-0.5 |
p-cresol |
-6.1 |
-6.1 |
1,1-dichlorobutane |
-0.7 |
-0.6 |
N-methylpyrrolidine |
-4.0 |
-4.0 |
1,1,1,2-tetrachloroethane |
-1.2 |
-1.1 |
2-heptanone |
-3.0 |
-3.0 |
2-chloropentane |
0.1 |
0.1 |
p-bromotoluene |
-1.4 |
-1.5 |
aniline |
-5.5 |
-5.6 |
o-xylene |
-0.9 |
-0.8 |
2,2,2-trifluoroethanol |
-4.3 |
-4.4 |
1,2-dibromoethane |
-2.1 |
-2.2 |
p-xylene |
-0.8 |
-0.7 |
2-pentanone |
-3.5 |
-3.4 |
1-bromopropane |
-0.6 |
-0.5 |
1,2-dibromopropane |
-1.9 |
-2.0 |
3-bromopropene |
-0.9 |
-1.0 |
4-methyl-2-pentanol |
-3.7 |
-3.6 |
propyl acetate |
-2.9 |
-3.0 |
2-bromopropane |
-0.5 |
-0.6 |
1-butanol |
-4.7 |
-4.6 |
2-methylpropene |
1.2 |
1.0 |
2,4-dimethyl-3-pentanone |
-2.7 |
-2.6 |
3-methylindole |
-5.9 |
-6.0 |
hexyl acetate |
-2.5 |
-2.7 |
bromomethane |
-0.8 |
-1.0 |
1-pentanol |
-4.5 |
-4.3 |
2-hexanone |
-3.4 |
-3.3 |
1-heptanol |
-4.3 |
-4.4 |
2-chloropropane |
-0.2 |
-0.4 |
fluorotrichloromethane |
0.8 |
0.7 |
4-methyl-2-pentanone |
-3.1 |
-3.2 |
3-chloropropane |
-0.6 |
-0.4 |
bromoethane |
-0.7 |
-0.9 |
1,1-difluoroethane |
-0.1 |
-0.3 |
2-undecanone |
-2.2 |
-2.3 |
2-nitropropane |
-3.1 |
-3.3 |
1,3-butadien |
0.6 |
0.4 |
amyl acetate |
-2.5 |
-2.6 |
methylcyclopentane |
1.6 |
1.4 |
1,4-dibromobenzne |
-2.3 |
-2.5 |
1-propanol |
-4.8 |
-4.5 |
1-chloro-2,2,2-trifluoroethyldifluoromethyl ether |
0.1 |
-0.1 |
diisopropyl ether |
-0.5 |
-0.3 |
2-methyl-2-butene |
1.3 |
1.1 |
p-bromophenol |
-7.1 |
-6.9 |
2-methyl-1-pentanol |
-3.9 |
-3.7 |
dipropyl ether |
-1.2 |
-0.9 |
1-chlorobutane |
-0.1 |
-0.4 |
cyclopentane |
1.2 |
1.4 |
2-butanone |
-3.7 |
-3.5 |
1,1,2,2-tetrachlorodifluoroethane |
0.8 |
0.6 |
2,3-methyl-1,3-butadien |
0.4 |
0.7 |
1-iodobutane |
-0.3 |
-0.5 |
ethyl acetate |
-3.1 |
-3.3 |
methyl benzoate |
-4.3 |
-4.0 |
ethanol |
-4.9 |
-4.6 |
2-nitrotoluene |
-3.6 |
-3.3 |
cytosine |
-16.1 |
-16.4 |
cyclohexane |
1.2 |
0.9 |
2,6-dichlorobenzonitrile |
-5.2 |
-4.9 |
1,2-dichloropropane |
-1.3 |
-1.6 |
3-methyl-2-butanone |
-3.2 |
-3.6 |
1-bromo-3-methylbutane |
0.2 |
-0.1 |
1,2-dichlorobenzene |
-1.4 |
-1.7 |
1-bromopentane |
-0.1 |
-0.4 |
1,1-dichloroethane |
-0.9 |
-1.2 |
pyridine |
-4.7 |
-5.0 |
methanthiol ION |
-79.0 |
-78.7 |
4-metilpyridine |
-4.9 |
-4.5 |
chloromethane |
-0.6 |
-0.9 |
3-methyl-1-butanol |
-4.4 |
-4.0 |
di-n-butyl ether |
-0.8 |
-0.4 |
4-ethylpyridine |
-4.7 |
-4.3 |
3-chloropentane |
0.1 |
0.5 |
methyl acetate |
-3.3 |
-3.7 |
trans-1,2-dichloroethylene |
-0.8 |
-1.2 |
3-hexanol |
-3.7 |
-3.3 |
1-iodopropane |
-0.6 |
-1.0 |
cyclohexene |
0.4 |
-0.0 |
2-methyl-1,3-butadien |
0.7 |
0.3 |
methylamine |
-4.6 |
-5.0 |
pentylamine |
-4.1 |
-3.7 |
1-chloro-2-bromoethane |
-2.0 |
-2.4 |
dichlorodifluoromethane |
1.7 |
1.2 |
allyl alcohol |
-5.0 |
-5.5 |
methyl propyl ether |
-1.7 |
-1.2 |
methane |
1.9 |
1.5 |
3-ethylpyridine |
-4.6 |
-4.1 |
2-iodopropane |
-0.5 |
-0.9 |
ethyl pentanoate |
-2.5 |
-2.1 |
4-bromophenol |
-7.1 |
-6.6 |
1-bromo-1-chloro-2,2,2-trifluoroethane |
-0.1 |
0.3 |
1,1,2-trichloroethane |
-2.0 |
-2.4 |
2,2,3,3,3-pentafluoropropanol |
-4.2 |
-4.6 |
2-ethylpyridine |
-4.3 |
-3.9 |
ethylamine |
-4.6 |
-4.1 |
cyclopentene |
0.6 |
0.1 |
methyl pentanoate |
-2.5 |
-3.0 |
methylcyclohexane |
1.7 |
1.2 |
2,3-dimethylbutanol |
-3.9 |
-3.4 |
1,3-dichlorebenzene |
-1.0 |
-1.5 |
o-bromocumene |
-0.9 |
-1.4 |
2-isobutylpyrazine |
-5.1 |
-5.6 |
3-methylpentane |
2.5 |
2.0 |
acenaphthene |
-4.2 |
-3.7 |
2,2,4-trimethylpentane |
2.9 |
2.3 |
1-bromo-1,2,2,2-tetrafluoroethane |
0.5 |
1.1 |
trichloroethylene |
-0.4 |
-1.0 |
iodoethane |
-0.7 |
-1.3 |
3-methylpyridine |
-4.8 |
-4.2 |
pyrrolidine |
-5.5 |
-4.9 |
dibromomethane |
-2.1 |
-1.5 |
1,1,1-trifluoro-2-propanol |
-4.2 |
-4.7 |
m-cresol |
-5.5 |
-6.1 |
iodobenzene |
-1.7 |
-1.1 |
1-bromo-2-ethylbenzene |
-1.2 |
-1.8 |
3-nitrotoluene |
-3.5 |
-2.9 |
3-pentanone |
-3.4 |
-2.8 |
2-propanol |
-4.8 |
-4.1 |
iso-butane |
2.0 |
1.4 |
chlorodifluoromethane |
0.1 |
0.7 |
hexylamine |
-4.0 |
-3.4 |
1,4-dichlorebenzene |
-1.0 |
-1.6 |
chlorobenzene |
-1.0 |
-1.6 |
thymine |
-10.1 |
-10.7 |
3-methylbutanol |
-4.4 |
-3.8 |
N-methylformamide |
-10.0 |
-9.3 |
piperazine |
-7.4 |
-6.7 |
bromotrichloromethane |
-0.9 |
-0.3 |
methanol |
-5.1 |
-5.7 |
bromobenzene |
-1.5 |
-2.1 |
dimethoxymethan |
-2.9 |
-3.6 |
cyclohexylamine ION |
-59.5 |
-58.8 |
butane |
2.1 |
1.4 |
2-methylpentane |
2.5 |
1.9 |
diethyl disulfide |
-1.6 |
-1.0 |
iodomethane |
-0.9 |
-1.6 |
2-methyl-1-propanol |
-4.5 |
-3.8 |
diethyl ether |
-1.8 |
-1.0 |
chlorotrifluoromethane |
2.5 |
1.8 |
1-nitropropane |
-3.3 |
-4.0 |
propane |
2.0 |
1.2 |
o-cresol |
-5.9 |
-6.6 |
toluene |
-0.8 |
-1.5 |
2-chloro-1,1,1-trifluoroethane |
0.1 |
0.8 |
trimethylbenzene |
-0.9 |
-0.1 |
trichloromethane |
-1.1 |
-0.3 |
3,5-dibromo-4-hydroxybenzonitrile |
-9.0 |
-8.2 |
2,2-dimethylbutane |
2.6 |
1.8 |
isoamyl acetate |
-2.2 |
-3.0 |
diiodomethane |
-2.5 |
-1.7 |
3,3-dimethylbutanone |
-2.9 |
-3.7 |
1-butene |
1.4 |
0.6 |
cyclopropane |
0.8 |
1.6 |
trimethylamine |
-3.2 |
-4.0 |
tribromomethane |
-2.0 |
-1.2 |
ethyl propyl ether |
-1.8 |
-1.0 |
2-butanol |
-4.6 |
-3.8 |
butylamine |
-4.4 |
-3.6 |
p-chlorotoluene |
-1.9 |
-1.1 |
1-iodopentane |
-0.1 |
-1.0 |
dimethyl 3-methyl-4-thiomethoxyphenyl thiophosphate |
-6.9 |
-7.8 |
isopropyl acetate |
-2.7 |
-3.5 |
1-hexanol |
-4.4 |
-3.5 |
butyl acetate |
-2.6 |
-3.4 |
bromotrifluoromethane |
1.8 |
0.9 |
1,1,2-trichloro-1,2,2-trifluoroethane |
1.8 |
0.9 |
propyl butyrate |
-2.3 |
-1.4 |
1-pentene |
1.7 |
0.8 |
isobutyl acetate |
-2.4 |
-3.3 |
1-octanol |
-4.1 |
-3.2 |
pentane |
2.3 |
1.4 |
1-nitrobutane |
-3.1 |
-4.0 |
propylamine |
-4.5 |
-3.6 |
1,3-dibromopropane |
-2.0 |
-2.9 |
2,2-dimethylpropane |
2.5 |
1.6 |
2,4-dimethylpentane |
2.9 |
1.9 |
2-methyl-1-butanol |
-4.4 |
-3.4 |
propylbenzene |
-0.5 |
-1.5 |
2,2,3,3-tetrafluoropropanol |
-4.9 |
-5.9 |
1,2-dichlorotetrafluoroethane |
2.3 |
1.3 |
2,5-dimethylpyridine |
-4.7 |
-3.7 |
2,2-dichloroethenyl dimethyl phosphate |
-6.6 |
-5.6 |
butanal |
-3.2 |
-4.2 |
nitroethane |
-3.7 |
-4.7 |
anthracene |
-4.2 |
-3.2 |
trimethylamine ION |
-59.0 |
-60.0 |
azetidine |
-5.0 |
-4.0 |
2,6-dimethylpyridine |
-4.6 |
-3.6 |
m-hydroxybenzaldehyde |
-9.5 |
-10.5 |
2,3-dimethylpyridine |
-4.8 |
-3.8 |
methyl hexanonate |
-2.5 |
-1.4 |
methyl octanoate |
-2.1 |
-1.0 |
1,3-dichloropropane |
-1.9 |
-3.0 |
1,1,1-trichloroethane |
-0.3 |
-1.3 |
2-pentanol |
-4.4 |
-3.3 |
methanol ION |
-95.0 |
-93.9 |
dimethyl disulfide |
-1.8 |
-0.7 |
trimethyl phosphate |
-8.7 |
-7.6 |
4-methyl-1-pentene |
1.9 |
0.8 |
chloroethylene |
0.5 |
-0.7 |
isopropyl propionate |
-2.2 |
-1.0 |
amyl propionate |
-2.0 |
-0.8 |
3-methyl-1-butene |
1.8 |
0.6 |
2,4-dimethylpyridine |
-4.9 |
-3.6 |
2-methylpyrazine |
-5.5 |
-6.8 |
ammonia ION |
-79.0 |
-80.3 |
ethylbenzene |
-0.6 |
-1.9 |
benzene |
-0.9 |
-2.2 |
pentachloroetane |
-1.4 |
-0.1 |
methyl ethyl sulfide |
-1.5 |
-2.8 |
chlorotoluene |
-1.9 |
-3.2 |
dimethyl ether |
0.0 |
-1.3 |
hexanal |
-2.8 |
-4.1 |
2,2,2-trifluoroethyl vinyl ether |
-0.1 |
-1.5 |
3,5-dimethylpyridine |
-4.8 |
-3.4 |
hexachloroetane |
-1.4 |
0.0 |
benzonitrile |
-4.1 |
-5.5 |
1,1-dichorotetrafluoroethane |
2.5 |
1.1 |
diethyl sulfide |
-1.4 |
0.1 |
4-methylimidazole |
-10.3 |
-8.8 |
3-pentanol |
-4.4 |
-2.8 |
methyl butyrate |
-2.8 |
-1.3 |
heptanal |
-2.7 |
-4.2 |
3,4-dimethylpyridine |
-5.2 |
-3.7 |
hexafluoro-2-propanol |
-3.8 |
-2.2 |
1,1,2,2-tetrachloroethane |
-2.4 |
-0.8 |
propyl propionate |
-2.5 |
-1.0 |
cyclopentanol |
-5.5 |
-3.9 |
2-methyl-2-butanol |
-4.4 |
-2.8 |
methyl tert-butyl ether |
-2.2 |
-0.6 |
ethanethiol ION |
-74.0 |
-75.6 |
acetamide |
-9.7 |
-8.1 |
methyl propionate |
-3.0 |
-1.3 |
cycloheptanol |
-5.5 |
-3.8 |
acetic acid ION |
-77.0 |
-78.7 |
propionitrile |
-3.9 |
-5.6 |
isopropanethiol ION |
-73.5 |
-75.2 |
dimethyl sulfide |
-1.5 |
0.2 |
2-methoxyethanamine |
-6.6 |
-4.8 |
hexafluoroethane |
3.9 |
2.2 |
dipropyl sulfide |
-1.3 |
0.5 |
ethyl propionate |
-2.8 |
-1.1 |
2-methoxyethanol |
-6.8 |
-8.6 |
1-propanethiol |
-1.1 |
-2.9 |
butyronitrile |
-3.6 |
-5.5 |
trifluoromethane |
0.8 |
2.7 |
2-methyl-3-pentanol |
-3.9 |
-2.0 |
aniline ION |
-62.0 |
-60.1 |
propionamide |
-9.4 |
-7.5 |
ethylene glycol |
-9.3 |
-11.3 |
triethylamine |
-3.0 |
-1.1 |
nitrobenzene |
-4.1 |
-2.1 |
ethylene |
-0.9 |
1.2 |
dimethyl 4-nitrophenyl thiophosphate |
-7.6 |
-5.5 |
N,N-dimethylpiperazine |
-7.6 |
-5.5 |
methylamine ION |
-70.0 |
-67.9 |
cyclopentanone |
-4.7 |
-2.5 |
diethyl 2,4-dichlorophenyl thiophosphate |
-3.9 |
-6.0 |
methanethiol |
-1.2 |
-3.4 |
ethylene diamine |
-9.8 |
-7.5 |
dibutylamine |
-3.3 |
-1.1 |
ethanethiol |
-1.3 |
-3.6 |
propanethiol ION |
-76.0 |
-73.7 |
chloropentafluoroethane |
-0.8 |
1.6 |
triethyl phosphate |
-7.8 |
-10.3 |
acetonitrile |
-3.9 |
-6.4 |
isoamyl formate |
-2.1 |
-4.7 |
chlorofluoromethane |
-0.8 |
1.9 |
morpholine |
-7.2 |
-4.5 |
octafluoropropane |
4.3 |
1.6 |
piperidine |
-5.1 |
-2.4 |
dimethyl 2,4,5-trichlorophenyl thiophosphate |
-5.1 |
-2.3 |
dimethyl 4-bromo-2,5-dichlorophenyl thiophosphate |
-5.7 |
-2.8 |
methylimidazole |
-10.3 |
-7.3 |
N,N-dimethyl aniline |
-2.9 |
-5.9 |
adenine |
-10.8 |
-13.9 |
guanine |
-21.1 |
-18.0 |
tripropyl phosphate |
-6.1 |
-2.9 |
hexanoic acid |
-6.2 |
-9.4 |
phenol ION |
-72.0 |
-68.7 |
pentanoic acid |
-6.2 |
-9.5 |
butyric acid |
-6.4 |
-9.8 |
propionic acid |
-6.5 |
-9.9 |
4-nitrophenol |
-10.6 |
-7.1 |