Table 4.

Descriptors involved in the developed QSAR models.

Shortened InChIKey	v_μ = –(I+A)/2	HOMO-1 (eV)	Dipole moment	Minimal atomic charge (Mulliken)	0.05 < S < 0	Rot. bonds	Polarisab.	Maximal atomic charge (Mulliken)	Molecular complexity	v_N-	w_λ_E	Log D pH (5.5)	S > 0.05	H-Donors	X5A	RDCHI	LUMO (eV)	S < −0.1
APH	−0.3300	−6.166	2.258	−0.546	49.8	3	74.61	0.727	0.615	9.901	0.190	1.90	2.5	2	0.086	2.414	−2.434	0.0
CUF	−0.3294	−6.417	3.683	−0.545	77.8	2	61.12	0.746	0.634	9.960	0.193	1.54	0.0	2	0.086	2.282	−2.225	0.0
CWV	−0.2938	−6.268	6.040	−0.589	4.3	5	158.11	0.714	0.809	9.916	0.176	−2.48	8.4	6	0.094	2.642	−3.349	0.0
CXQ	−0.2838	−5.871	2.530	−0.592	0.0	1	138.80	0.494	0.852	12.113	0.226	1.64	12.7	5	0.091	3.057	−2.923	0.0
DCY	−0.2792	−5.853	1.461	−0.607	0.0	3	183.81	0.738	0.935	9.867	0.201	0.68	27.1	8	0.072	2.243	−3.062	0.0
FXN	−0.3033	−5.936	3.367	−0.576	42.4	1	94.38	0.448	0.834	9.916	0.194	2.94	0.0	3	0.082	2.732	−3.090	0.0
GKA	−0.2642	−5.686	2.983	−0.568	0.0	6	182.48	0.769	0.824	10.956	0.227	0.37	23.8	6	0.074	3.102	−2.449	0.0
GZS	−0.2638	−5.953	7.455	−0.583	0.0	7	400.85	0.753	0.951	11.783	0.205	0.00	17.3	8	0.074	3.221	−3.057	0.0
HDP	−0.3235	−6.076	7.900	−0.501	20.0	2	92.69	0.584	0.798	9.658	0.187	2.15	0.0	2	0.072	2.457	−2.635	0.0
HGE	−0.3231	−6.204	6.870	−0.511	0.0	2	63.15	0.650	0.627	8.133	0.177	−0.26	2.6	3	0.071	3.216	−2.875	0.0
HUQ	−0.3107	−6.104	7.794	−0.497	60.4	1	119.43	0.587	0.826	9.620	0.183	3.06	0.0	2	0.069	2.677	−2.832	0.0
IKG	−0.2651	−5.786	5.516	−0.645	45.5	6	257.22	0.763	0.973	10.451	0.201	−0.30	0.0	10	0.077	3.513	−3.012	0.0
IKM	−0.2862	−5.821	1.953	−0.631	0.0	1	97.92	0.428	0.856	9.378	0.200	1.58	6.8	6	0.086	3.732	−2.964	0.0
KJX	−0.2830	−5.758	3.668	−0.591	50.6	1	139.59	0.493	0.856	12.164	0.229	1.29	9.4	6	0.073	3.014	−2.967	0.0
LUK	−0.2847	−5.498	3.180	−0.466	100.0	2	88.31	0.389	0.607	10.169	0.223	2.84	0.0	3	0.088	3.096	−2.463	0.0
MCC	−0.3084	−5.941	3.443	−0.530	46.9	1	94.84	0.449	0.775	9.632	0.186	2.73	0.0	2	0.073	3.091	−3.034	0.0
NYS	−0.2988	−5.797	4.173	−0.562	31.4	4	105.29	0.773	0.699	9.490	0.177	3.79	0.0	2	0.070	3.189	−3.230	0.0
OVS	−0.2803	−6.13	6.560	−0.628	56.6	4	194.68	0.737	0.938	9.717	0.192	0.33	0.9	8	0.077	3.981	−3.334	0.0
QAI	−0.3269	−6.359	6.312	−0.510	0.0	2	62.92	0.651	0.611	8.100	0.176	0.04	21.9	3	0.073	2.620	−2.999	0.0
QNV	−0.3273	−6.079	7.875	−0.501	40.8	0	67.95	0.588	0.765	9.535	0.189	1.65	0.0	2	0.073	2.445	−2.603	0.0
RNV	−0.3315	−6.193	2.068	−0.541	59.8	2	61.51	0.745	0.602	9.622	0.190	1.58	0.0	2	0.069	2.584	−2.472	0.0
RQN	−0.3719	−6.68	0.155	−0.542	43.9	0	60.87	0.477	0.795	4.585	0.067	1.95	10.0	2	0.075	3.333	−4.564	0.0
SEB	−0.2714	−5.758	5.268	−0.580	12.2	4	286.49	0.772	0.940	12.456	0.237	2.26	0.0	5	0.073	2.571	−2.983	43.4
TTY	−0.2919	−5.957	2.834	−0.559	20.9	5	126.76	0.706	0.580	10.610	0.196	2.79	0.0	2	0.080	2.406	−2.728	0.0
TXG	−0.3173	−5.787	4.546	−0.548	88.3	3	88.65	0.727	0.615	10.778	0.204	1.99	0.0	3	0.063	3.466	−2.136	0.0
UBQ	−0.3065	−6.149	5.475	−0.610	23.7	8	181.12	0.754	0.889	7.527	0.159	3.14	0.0	3	0.076	2.449	−3.309	0.0
UVE	−0.3662	−7.036	1.818	−0.531	46.2	0	72.16	0.509	0.843	4.090	0.061	2.76	11.8	2	0.067	2.538	−4.760	0.0
VHN	−0.3273	−6.044	6.480	−0.524	21.7	1	69.30	0.678	0.785	10.588	0.200	−0.59	0.0	3	0.084	2.344	−2.074	0.0
WDK	−0.3128	−6.176	3.503	−0.554	21.2	4	86.68	0.698	0.559	9.116	0.183	2.18	0.0	2	0.075	4.037	−2.714	43.0
WMB	−0.2433	−5.334	3.758	−0.554	11.5	4	298.52	0.735	0.864	16.641	0.286	1.83	13.2	8	0.068	4.933	−2.319	0.0
XGH	−0.2869	−5.922	1.570	−0.549	27.1	6	211.21	0.751	0.659	9.776	0.173	2.89	0.0	2	0.065	4.762	−3.408	8.7
XOP	−0.3140	−5.806	4.427	−0.546	40.2	5	102.37	0.727	0.619	10.855	0.203	2.48	11.7	3	0.067	5.392	−2.163	0.0
XQD	−0.2801	−5.969	2.505	−0.563	18.5	1	101.84	0.751	0.947	10.780	0.229	2.54	0.0	3	0.066	4.319	−2.608	44.3
YCV	−0.2940	−5.536	1.180	−0.467	19.0	2	85.96	0.390	0.592	9.664	0.205	3.13	0.0	2	0.071	5.474	−2.575	0.0
YDD	−0.2722	−6.004	13.707	−0.591	10.2	11	224.45	0.722	0.789	10.995	0.201	−2.54	0.0	6	0.064	4.972	−3.486	0.0