Table 4.

The calculated free energy and energy components of the 19 candidate compounds by VM2. Please refer to Table 1 for the meaning of each energy term.

compound	ΔEValence	ΔECoulomb	ΔEPB	ΔENP	ΔEVDW	ΔH	−TΔS	ΔGcalc	ΔGexp
CL1	2.575	−37.351	59.884	−6.063	−66.181	−47.136	−28.567	−18.569	−10.116
CL 2	5.835	−30.900	51.406	−5.825	−69.650	−49.134	−31.329	−17.805	−9.528
CL 88	5.437	−20.290	46.567	−5.697	−68.374	−42.357	−25.080	−17.277	−6.784
CL 21	12.007	−93.269	109.888	−7.106	−71.414	−49.894	−34.696	−15.198
CL 37	8.164	−88.559	110.296	−6.768	−62.763	−39.630	−29.486	−10.144
CL 79	15.828	−90.286	106.577	−6.888	−62.442	−37.211	−28.617	−8.594
CL 68	8.595	−19.085	47.124	−6.280	−65.626	−35.272	−28.657	−6.615
CL 125	5.678	−17.151	38.969	−5.712	−55.414	−33.630	−32.058	−1.572
CL 128	0.682	−11.092	43.001	−5.845	−55.046	−28.300	−31.304	3.004
CL 83	10.269	−9.602	42.038	−6.105	−63.284	−26.684	−31.977	5.293
CL 36	11.726	−9.625	43.528	−6.369	−65.677	−26.417	−32.157	5.740
CL 46	11.314	−14.672	50.305	−6.328	−64.128	−23.509	−31.125	7.616
CL 119	5.942	−11.856	49.080	−5.776	−58.916	−21.526	−30.401	8.875
CL 142	6.350	−8.376	42.859	−5.845	−53.171	−18.183	−29.681	11.498
CL 34	16.957	−10.557	40.449	−5.221	−63.213	−21.585	−35.780	14.195
CL 4	13.136	−10.238	45.821	−6.210	−58.802	−16.293	−30.728	14.435
CL 23	7.329	−22.129	66.030	−6.459	−58.193	−13.422	−32.146	18.724
CL 19	14.920	−16.982	50.464	−6.551	−57.835	−15.984	−37.405	21.421
CL 82	62.593	−5.770	58.124	−6.423	−29.028	79.496	−42.367	121.863
reference	1.031	−19.845	60.764	−8.548	−93.837	−60.435	−39.487	−20.948	−10.324