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. Author manuscript; available in PMC: 2017 Nov 1.
Published in final edited form as: J Comput Aided Mol Des. 2016 Sep 27;30(11):927–944. doi: 10.1007/s10822-016-9954-8

Table 5.

Shown are the results for solvation free energy of two different tautomers of SAMPL5_ 050 and 083. Corrections from log P to log D account for tautomer populations in the aqueous phase. Energies are reported in kcal/mol.

SAMPL5_050 SAMPL5_083
tautomer 1 tautomer 2 tautomer 1 tautomer 2
∆Ghydration −11.45 ± 0.04 −21.50 ± 0.03 −33.98 ± 0.07 −32.68 ± 0.1
∆Gcyclohexane −13.09 ± 0.04 −13.25 ± 0.04 −35.6 ± 0.1 −36.1 ± 0.2
log Pcyc/wat 1.20 ± 0.04 −6.04 ± 0.03 1.21 ± 0.09 2.5 ± 0.2
state penalty correction       −11.902       −0.453       −0.488       −6.53
log Dcyc/wat −10.70 ± 0.04 −6.50 ± 0.03 0.72 ± 0.09 −4.0 ± 0.2
experimental log D −3.2 ± 0.6 −1.9 ± 0.4