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Table 2 Experimental (ΔG hyd,exp ) and calculated (ΔG hyd,calc ) hydration free energies (in kcal/mol) of 21 molecules capable of establishing the intramolecular hydrogen bonds

From: Accuracy enhancement in the estimation of molecular hydration free energies by implementing the intramolecular hydrogen bond effects

Compound ΔG hyd,exp No IHB parameter IHB parameters included
ΔG hyd,calc Error ΔG hyd,calc Error
1 −8.62 −9.05 0.43 −7.97 0.65
2 −8.90 −13.46 4.56 −8.86 0.04
3 −8.95 −12.74 3.79 −9.08 0.13
4 −6.78 −11.28 4.50 −8.43 1.65
5 −4.68 −9.41 4.73 −6.25 1.57
6 −9.53 −17.03 7.50 −10.87 1.34
7 −4.16 −3.41 0.75 −4.01 0.15
8 −4.55 −6.80 2.25 −6.38 1.83
9 −6.23 −7.71 1.48 −6.65 0.42
10 −23.62 −28.50 4.88 −17.32 6.30
11 −4.58 −8.43 3.85 −7.12 2.54
12 −7.37 −8.25 0.88 −7.76 0.39
13 −18.06 −26.12 8.06 −18.40 0.34
14 −11.85 −18.50 6.65 −14.30 2.45
15 −4.68 −9.18 4.50 −6.92 2.24
16 −7.65 −10.14 2.49 −12.90 5.25
17 −4.91 −6.71 1.80 −5.73 0.82
18 −9.53 −18.64 9.11 −13.79 4.26
19 −5.66 −8.36 2.70 −7.95 2.29
20 −9.40 −12.74 3.34 −9.06 0.34
21 −25.47 −23.69 1.78 −24.08 1.39
  1. 1–3, 4–6, 7–13, and 14–21 belong to training set for SAMPL4, test set of SAMPL4, training set of FSD, and test set of FSD molecules, respectively