Table 5 Global reactivity descriptors calculated at the DFT level for compounds 1, 2a-2i, and 3 in gas and DMSO phase. All energies are expressed in Hartrees (HA), while reactivity indices are reported in electron volts (eV).

From: Integrated DFT, molecular docking, and molecular dynamics investigation of some novel 2-thiohydantoin analogues as potent CDK2 inhibitors for anticancer therapy

Parameter	Phase	1	2a	2b	2c	2d	2e	2f	2 g	2 h	2i	3
E(N), HA	Gas	−1428.27	−1698.44	−1811.72	−2271.23	−4385.07	−1902.86	−1656.03	−1734.60	−1467.54	−2040.31	−1653.15
E(N), HA	DMSO	−1428.30	−1698.48	−1811.76	−2271.27	−4385.11	−1902.89	−1656.06	−1734.63	−1467.56	−2040.34	−1653.19
E(N + 1), HA	Gas	−1428.31	−1698.48	−1811.76	−2271.28	−4385.12	−1902.91	−1656.06	−1734.63	−1467.57	−2040.36	−1653.16
E(N + 1), HA	DMSO	−1428.40	−1698.57	−1811.86	−2271.37	−4385.21	−1903.00	−1656.16	−1734.73	−1467.66	−2040.45	−1653.25
E(N-1), HA	Gas	−1428.00	−1698.19	−1811.46	−2270.97	−4384.81	−1902.60	−1655.77	−1734.34	−1467.28	−2040.04	−1652.86
E(N-1), HA	DMSO	−1428.09	−1698.27	−1811.55	−2271.06	−4384.91	−1902.69	−1655.86	−1734.43	−1467.36	−2040.14	−1652.97
I, eV	Gas	7.36	6.85	7.04	7.09	7.09	7.07	7.16	7.00	6.95	7.27	7.86
I, eV	DMSO	5.67	5.50	5.57	5.55	5.55	5.50	5.64	5.50	5.47	5.57	5.78
A, eV	Gas	1.09	0.90	1.22	1.31	1.32	1.42	0.93	0.94	0.86	1.31	0.46
A, eV	DMSO	2.70	2.62	2.90	2.81	2.82	2.84	2.64	2.66	2.65	2.84	1.68
χ, eV	Gas	4.22	3.88	4.13	4.20	4.21	4.24	4.04	3.97	3.90	4.29	4.16
χ, eV	DMSO	4.18	4.06	4.23	4.18	4.19	4.17	4.14	4.08	4.06	4.21	3.73
µ, eV	Gas	−4.22	−3.88	−4.13	−4.20	−4.21	−4.24	−4.04	−3.97	−3.90	−4.29	−4.16
µ, eV	DMSO	−4.18	−4.06	−4.23	−4.18	−4.19	−4.17	−4.14	−4.08	−4.06	−4.21	−3.73
η, eV	Gas	6.28	5.95	5.82	5.78	5.77	5.65	6.23	6.06	6.09	5.95	7.39
η, eV	DMSO	2.97	2.89	2.68	2.74	2.73	2.66	3.00	2.84	2.82	2.73	4.10
S, eV⁻¹	Gas	0.16	0.17	0.17	0.17	0.17	0.18	0.16	0.17	0.16	0.17	0.14
S, eV⁻¹	DMSO	0.34	0.35	0.37	0.37	0.37	0.38	0.33	0.35	0.35	0.37	0.24
ω, eV	Gas	1.42	1.26	1.46	1.53	1.53	1.60	1.31	1.30	1.25	1.55	1.17
ω, eV	DMSO	2.94	2.85	3.35	3.20	3.21	3.27	2.85	2.93	2.92	3.24	1.69
ε, eV	Gas	0.70	0.79	0.68	0.66	0.65	0.63	0.76	0.77	0.80	0.65	0.85
ε, eV	DMSO	0.34	0.35	0.30	0.31	0.31	0.31	0.35	0.34	0.34	0.31	0.59

E(N) = ground state energy; E(N + 1) = energy of anionic species; E(N-1) = energy of cationic species; I = ionization potential; A = electron affinity; χ = electronegativity; µ = chemical potential; η = global hardness; S = global softness; ω = electrophilicity index; ε = nucleophilicity index.

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Table 5 Global reactivity descriptors calculated at the DFT level for compounds 1, 2a-2i, and 3 in gas and DMSO phase. All energies are expressed in Hartrees (HA), while reactivity indices are reported in electron volts (eV).

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