In Silico, SwissADME, and DFT Studies of Newly Synthesized Oxindole Derivatives Followed by Antioxidant Studies

Table 7

NBO analysis results of compounds C-1 and C-2 at B3LYP/6-311++G level.

Donor (i)	EDi/e	Acceptor (j)	EDj/e	E^(2)/kcalmol^−1	E(j)-E(i)/a.u	F(i.j)/a.u
C-1
π C4-C9	1.65678	π C6-C10	0.38019	22.72	0.28	0.072
π C5-C8	1.79269	π O2-C7	0.30710	17.92	0.28	0.065
		π C4-C9	0.37830	14.07	0.31	0.062
		π C11-C14	0.37195	12.26	0.27	0.054
π C6-C10	1.66782	π C4-C9	0.37830	16.07	0.30	0.063
π C12-C13	1.68580	π C4-C9	0.37830	19.31	0.30	0.069
		π C6-C10	0.38019	16.27	0.29	0.062
π C15-C17	1.71116	π C11-C14	0.37195	16.03	0.29	0.062
π C16-C18	1.64295	π C11-C14	0.37195	22.97	0.25	0.068
LP (3) Cl-1	1.92472	π C12-C13	0.40956	62.82	0.06	0.061
LP (1) N3	1.66411	π O2-C7	0.30710	55.68	0.28	0.111
		π C6-C10	0.38019	39.15	0.29	0.096
LP (3) Cl-25	1.92058	π C12-C13	0.40956	17.16	0.69	0.109
LP (2) Cl-28	1.96911	π C11-C14	0.37195	21.87	0.14	0.055
LP (3) Cl-28	1.92400	π C11-C14	0.37195	7.22	0.17	0.034
C-2
π C4-C9	1.66347	π C5-C8	0.11416	12.91	0.30	0.059
		π C6-C10	0.37655	22.61	0.28	0.072
		π C12-C13	0.40596	18.81	0.27	0.065
π C5-C8	1.84371	π O2-C7	0.27604	15.94	0.30	0.064
		π C4-C9	0.37077	12.70	0.31	0.060
π C6-C10	1.66571	π C4-C9	0.37077	15.95	0.30	0.062
		π C12-C13	0.40596	22.44	0.28	0.072
π C12-C13	1.68851	π C4-C9	0.37077	19.44	0.30	0.069
		π C6-C10	0.37655	15.96	0.29	0.062
π C15-C17	1.67164	π C11-C14	0.41929	20.35	0.28	0.069
π C16-C18	1.65770	π C11-C14	0.41929	22.25	0.28	0.072
		π C15-C17	0.37561	18.31	0.29	0.065
LP (3) Cl-1	1.92456	π C12-C13	0.40596	12.77	0.33	0.063
LP (1) N3	1.66963	π O2-C7	0.27604	51.72	0.29	0.110
		π C6-C10	0.37655	39.44	0.29	0.096
LP (3) Cl-26	1.92536	π C11-C14	0.41929	11.17	0.34	0.061
LP (3) Cl-27	1.92297	π C15-C17	0.37561	5.16	0.60	0.054