DFT Calculations and Molecular Docking Studies on a Chromene Derivative

Table 1

Structural parameters of Chrom-D optimized at the B3LYP/6-311++G(d,p) level of theory compared to the experimental data.

Bond length (Å)	B3LYP	Exp^a	Bond angle (°)	B3LYP	Exp^a
R (1, 2)	1.368	1.381	A (2, 1, 20)	119.3	118.2
R (1, 20)	1.365	1.369	A (1, 2, 3)	121.8	121.7
R (2, 3)	1.364	1.345	A (1, 2, 21)	110.3	109.5
R (2, 21)	1.352	1.337	A (3, 2, 21)	127.9	128.8
R (3, 4)	1.527	1.517	A (2, 3, 4)	122.2	123.5
R (3, 24)	1.409	1.412	A (2, 3, 24)	118.8	119.6
R (4, 5)	1.094	0.980	A (4, 3, 24)	118.9	116.8
R (4, 6)	1.512	1.504	A (3, 4, 5)	108.6	108.6
R (4, 26)	1.533	1.528	A (3, 4, 6)	108.5	108.2
R (6, 7)	1.452	1.438	A (3, 4, 26)	112.0	110.9
R (6, 20)	1.356	1.341	A (5, 4, 6)	107.8	108.7
R (7, 8)	1.213	1.214	A (5, 4, 26)	107.0	108.6
R (7, 9)	1.383	1.377	A (6, 4, 26)	112.8	111.8
R (9, 10)	1.368	1.377	A (4, 6, 7)	118.4	117.9
R (10, 11)	1.393	1.382	A (4, 6, 20)	122.4	122.6
R (10, 19)	1.402	1.384	A (7, 6, 20)	119.2	119.5
R (11, 12)	1.083	0.931	A (6, 7, 8)	125.4	125.2
R (11, 13)	1.389	1.376	A (6, 7, 9)	117.5	118.1
R (13, 14)	1.083	0.931	A (8, 7, 9)	117.1	116.7
R (13, 15)	1.402	1.380	A (7, 9, 10)	122.9	121.8
R (15, 16)	1.083	0.929	A (9, 10, 11)	117.5	116.8
R (15, 17)	1.385	1.372	A (9, 10, 19)	121.2	121.3
R (17, 18)	1.082	0.930	A (11, 10, 19)	121.3	121.8
R (17, 19)	1.406	1.397	A (10, 11, 12)	119.4	120.8
R (19, 20)	1.441	1.438	A (10, 11, 13)	118.9	118.3
R (21, 22)	1.009	0.860	A (12, 11, 13)	121.8	120.9
R (21, 23)	1.010	0.860	A (11, 13, 14)	119.4	119.4
R (24, 25)	1.161	1.147	A (11, 13, 15)	120.7	121.2
R (26, 27)	1.397	1.374	A (14, 13, 15)	119.9	119.4
R (26, 35)	1.400	1.383	A (13, 15, 16)	120.0	120.0
R (27, 28)	1.085	0.931	A (13, 15, 17)	120.2	120.0
R (27, 29)	1.396	1.393	A (16, 15, 17)	119.9	120.0
R (29, 30)	1.084	0.930	A (15, 17, 18)	120.7	119.8
R (29, 31)	1.394	1.356	A (15, 17, 19)	120.0	120.2
R (31, 32)	1.084	0.930	A (18, 17, 19)	119.3	120.0
R (31, 33)	1.396	1.357	A (10, 19, 17)	118.9	118.4
R (33, 34)	1.084	0.930	A (10, 19, 20)	116.4	116.6
R (33, 35)	1.393	1.376	A (17, 19, 20)	124.6	124.9
R (35, 36)	1.085	0.931	A (1, 20, 6)	122.6	123.5
RMSD		0.074	A (1, 20, 19)	114.7	114.0
			A (6, 20, 19)	122.7	122.5
			A (2, 21, 22)	118.7	120.0
			A (2, 21, 23)	117.6	120.0
			A (22, 21, 23)	116.2	120.0
			A (4, 26, 27)	120.0	121.7
			A (4, 26, 35)	121.2	120.5
			A (27, 26, 35)	118.8	117.7
			A (26, 27, 28)	119.6	119.9
			A (26, 27, 29)	120.7	120.2
			A (28, 27, 29)	119.7	120.0
			A (27, 29, 30)	119.8	119.7
			A (27, 29, 31)	120.1	120.7
			A (30, 29, 31)	120.2	119.6
			A (29, 31, 32)	120.2	120.0
			A (29, 31, 33)	119.6	120.0
			A (32, 31, 33)	120.2	120.0
			A (31, 33, 34)	120.1	120.1
			A (31, 33, 35)	120.2	119.7
			A (34, 33, 35)	119.7	120.2
			A (26, 35, 33)	120.6	121.7
			A (26, 35, 36)	120.1	119.1
			A (33, 35, 36)	119.2	119.2
RMSD					0.9

^aExperimental values are taken from [16].