DFT-B3LYP based^a quantum chemical descriptors^b for the synthesized compounds.

Cpd	E	I	A	E g	η	μ	ω	μ tot	α
5	−45 266.30	5.75	1.64	4.11	2.06	−3.69	3.32	7.01	210.19
7a	−55 706.90	5.76	2.31	3.45	1.73	−4.03	4.71	9.53	367.89
7b	−56 236.08	5.36	2.11	3.24	1.62	−3.74	4.30	12.07	407.38
7c	−58 155.23	6.17	3.21	2.96	1.48	−4.69	7.43	3.69	368.79
9	−61 939.41	5.48	2.00	3.49	1.74	−3.74	4.01	11.91	402.22
11	−52 529.97	5.83	2.48	3.35	1.68	−4.15	5.15	7.73	321.64
13	−57 148.21	6.08	2.85	3.23	1.61	−4.46	6.17	5.25	339.36
15a	−61 863.38	6.02	2.76	3.25	1.63	−4.39	5.93	8.37	386.01
15b	−64 002.88	6.00	2.76	3.24	1.62	−4.38	5.92	8.77	409.20
Staurosporine	−41 561.54	4.90	0.79	4.12	2.06	−2.84	1.96	7.91	342.39
Valdecoxib	−36 773.65	6.60	1.34	5.25	2.63	−3.97	3.00	3.07	203.20
Methazolamide	−39 083.89	6.58	1.78	4.80	2.40	−4.18	3.64	1.50	126.35
ZRL4	−55 935.10	6.06	2.12	3.94	1.97	−4.09	4.25	2.18	279.79

^aCalculations were carried out using 6-31G(d) basis set.

^b E, total energy; I, ionization potential = −E_HOMO; A, electron affinity = −E_LUMO; E_g, energy gap = E_LUMO–E_HOMO; η, hardness = (I − A)/2; μ, chemical potential = −(I + A)/2; ω, electrophilicity index = μ²/2η (all in eV); μ_tot, total dipole moment in Debye; α, polarizability in a.u.