Table 2 Physicochemical descriptors calculated at the DFT(B3LYP)/6-311 + + G(d,p) level of theory for the quinoxaline derivatives (2a–2i, 3a–3i, and 4a–4d) using the Spartan’10 software.

From: Quinoxalines against Leishmania amazonensis: SAR study, proposition of a new derivative, QSAR prediction, synthesis, and biological evaluation

#	E_T	E_HOMO	E_LUMO	GAP	μ	LogP	SA	MV	MW	P	HBD	HBA	PSA
2a	− 1104.17	− 5.80	− 1.84	3.96	1.88	2.65	257.98	253.34	249.34	60.98	0	4	22.26
2b	− 1182.83	− 5.59	− 1.69	3.90	2.35	3.51	319.31	289.61	277.39	63.94	0	4	30.50
2c	− 1260.28	− 5.56	− 1.65	3.91	2.28	3.82	336.25	313.11	303.43	65.85	0	4	30.07
2d	− 1222.16	− 5.60	− 1.58	4.02	2.08	4.03	334.48	306.94	291.42	65.32	0	4	28.70
2e	− 3641.82	− 6.01	− 1.97	4.04	3.75	4.47	309.23	280.13	326.26	63.14	0	0	23.30
2f	− 1182.83	− 5.59	− 1.67	3.92	2.34	3.14	314.10	289.20	277.39	62.91	0	4	28.27
2g	− 1527.90	− 5.99	− 1.94	4.05	3.60	4.19	304.46	275.52	281.81	62.77	0	3	23.29
2h	− 1182.83	− 5.63	− 1.62	4.01	1.79	3.14	314.10	289.20	277.39	63.88	0	4	28.15
2i	− 1182.83	− 5.61	− 1.59	4.02	2.05	3.51	319.28	289.58	277.39	63.91	0	4	29.85
3a	− 1333.23	− 6.01	− 2.54	3.47	4.19	2.48	333.49	302.54	309.39	65.09	1	7	60.56
3b	− 1410.68	− 5.95	− 2.52	3.43	3.88	2.78	350.48	326.03	335.43	67.01	1	7	59.98
3c	− 3792.22	− 6.49	− 2.79	3.70	2.93	3.43	323.38	293.04	358.26	64.27	1	6	53.34
3d	− 1333.24	− 6.03	− 2.54	3.49	4.36	2.46	331.71	302.28	309.39	65.07	1	7	60.01
3e	− 1678.30	− 6.48	− 2.76	3.72	2.99	3.16	318.58	288.42	313.81	63.89	1	6	53.32
3f	− 1755.75	− 6.41	− 2.74	3.67	2.84	3.47	335.55	311.91	339.85	65.81	1	6	52.73
3g	− 1218.68	− 6.33	− 2.62	3.71	3.94	2.60	303.53	275.14	279.36	62.82	1	6	53.38
3h	− 3788.81	− 6.62	− 2.84	3.78	1.83	1.67	292.75	263.92	346.21	61.89	2	7	73.77
3i	− 4039.16	− 7.48	− 3.22	4.26	5.52	2.88	243.84	220.52	321.58	58.26	0	5	46.79
4a	− 1799.52	− 6.65	− 2.60	4.05	3.36	6.52	341.44	332.33	351.24	67.37	0	2	14.52
4b	− 1109.39	− 5.94	− 2.16	3.78	2.35	5.15	371.49	360.45	342.40	69.72	0	4	28.79
4c	− 919.61	− 6.37	− 2.24	4.13	1.14	5.89	332.14	324.08	296.37	66.68	0	2	14.52
4d	− 994.84	− 6.11	− 3.22	2.89	1.86	5.28	341.21	333.16	312.37	67.48	0	3	21.65

Data for the most active compounds (3a–3i) (IC₅₀ < 3 μM, see Table 1) are highlighted in italic.
E_T, total energy (au); E_HOMO, energy (eV) of the highest occupied molecular orbital; E_LUMO, energy (eV) of the lowest unoccupied molecular orbital; GAP, HOMO–LUMO gap energy (eV); μ, dipole moment (Debye); LogP, base-10 logarithm of the partition coefficient; SA, surface area (Å²); MV, molecular volume (Å³); MW, molecular weight (amu); P, polarizability (10⁻³⁰ m³), HBD, number of hydrogen bond donors (NH + OH), HBA, number of hydrogen bond acceptors (N + O); PSA, polar surface area (Å²).

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Table 2 Physicochemical descriptors calculated at the DFT(B3LYP)/6-311 + + G(d,p) level of theory for the quinoxaline derivatives (2a–2i, 3a–3i, and 4a–4d) using the Spartan’10 software.

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