In vitro and in silico studies of terpenes, terpenoids and related compounds with larvicidal and pupaecidal activity against Culex quinquefasciatus Say (Diptera: Culicidae)

Table 3 Structural descriptors calculated

Mol.	nCs	nCt	nCconj	nR = Cp	nR = Cs	nR = Ct	nRCO	nArOH	nOH	nHDon	nHAcc
1	0	0	1	0	0	0	0	0	0	0	2
2	3	1	0	0	0	0	1	0	0	0	1
3	2	2	0	0	1	1	0	0	0	0	0
4	0	1	0	0	0	0	0	1	0	1	1
5	3	1	0	1	1	2	0	0	1	1	1
6	4	3	0	0	0	0	0	0	1	1	1
7	2	1	3	1	1	2	1	0	0	0	1
8	3	2	0	0	1	1	0	0	1	1	1
9	4	2	0	1	1	2	0	0	0	0	0
10	3	1	0	0	1	1	0	0	0	0	1
11	3	1	0	0	1	1	0	0	1	1	1
12	0	0	0	0	0	0	0	1	0	1	1
13	0	0	0	0	0	0	0	1	0	1	1
14	0	1	1	0	0	0	0	0	0	0	1
15	0	1	0	0	0	0	0	0	0	0	0
16	3	2	0	1	0	1	1	0	0	0	1
17	0	1	0	0	0	0	0	0	0	0	0
18	4	1	0	0	0	0	0	0	0	0	0
19	2	0	3	0	2	2	0	0	0	0	1
20	2	0	0	0	2	2	0	0	1	1	1
21	4	2	4	1	3	2	0	0	0	0	0
22	4	0	0	0	4	2	0	0	0	0	0
23	2	2	3	0	1	1	1	0	1	1	2
24	3	3	0	0	0	0	1	0	1	1	2
25	0	1	0	0	0	0	0	1	0	1	1
26	4	1	0	0	0	0	0	0	1	1	1
27	4	2	0	1	0	1	0	0	1	1	1
28	3	3	0	0	0	0	1	0	0	0	1
29	2	1	0	1	1	2	0	0	1	1	1
30	3	1	0	1	1	2	0	0	0	0	0
31	2	1	0	1	2	1	0	0	1	1	1
32	4	3	0	0	0	0	0	0	0	1	1
33	3	3	0	0	0	0	1	0	0	0	1
34	2	0	4	2	2	2	0	0	0	0	0
35	4	2	0	1	0	1	0	0	1	1	1
36	3	1	3	1	1	2	0	0	0	0	1
37	2	1	4	0	2	2	0	0	0	0	0
38	2	2	0	0	1	1	0	0	0	0	0
39	3	2	0	1	0	1	0	0	0	0	0
40	3	1	3	0	0	2	1	0	0	0	1
41	3	1	3	0	0	2	1	0	0	0	2
42	3	2	0	1	0	1	0	0	0	0	0
43	2	1	4	0	2	2	0	0	0	0	0
44	2	1	0	0	2	2	0	0	0	0	0
45	3	2	0	0	1	1	0	0	1	1	1
46	3	2	0	0	1	1	0	0	1	1	1
47	4	2	0	1	0	1	0	0	1	1	1
48	4	1	0	0	0	2	0	0	1	1	1
49	3	0	0	0	1	3	0	0	0	0	0
50	0	1	0	0	0	0	0	1	0	1	1

nCs, Number of total secondary C (sp³); nCt, number of total tertiary C (sp³); nCconj, Number of non-aromatic conjugated C (sp²); nR = Cp, number of terminal primary C (sp²); nR = Cs, number of aliphatic secondary C(sp²); nR = Ct, number of aliphatic tertiary C(sp²); nRCO, number of ketones (aliphatic); nArOH, number of aromatic hydroxyls; nOH, number of a hydroxyls; nHDon, number of donor atoms for H-bonds; nHAcc, number of acceptor atoms for H-bonds

ISSN: 2661-801X

Mol.	nCs	nCt	nCconj	nR = Cp	nR = Cs	nR = Ct	nRCO	nArOH	nOH	nHDon	nHAcc
1	0	0	1	0	0	0	0	0	0	0	2
2	3	1	0	0	0	0	1	0	0	0	1
3	2	2	0	0	1	1	0	0	0	0	0
4	0	1	0	0	0	0	0	1	0	1	1
5	3	1	0	1	1	2	0	0	1	1	1
6	4	3	0	0	0	0	0	0	1	1	1
7	2	1	3	1	1	2	1	0	0	0	1
8	3	2	0	0	1	1	0	0	1	1	1
9	4	2	0	1	1	2	0	0	0	0	0
10	3	1	0	0	1	1	0	0	0	0	1
11	3	1	0	0	1	1	0	0	1	1	1
12	0	0	0	0	0	0	0	1	0	1	1
13	0	0	0	0	0	0	0	1	0	1	1
14	0	1	1	0	0	0	0	0	0	0	1
15	0	1	0	0	0	0	0	0	0	0	0
16	3	2	0	1	0	1	1	0	0	0	1
17	0	1	0	0	0	0	0	0	0	0	0
18	4	1	0	0	0	0	0	0	0	0	0
19	2	0	3	0	2	2	0	0	0	0	1
20	2	0	0	0	2	2	0	0	1	1	1
21	4	2	4	1	3	2	0	0	0	0	0
22	4	0	0	0	4	2	0	0	0	0	0
23	2	2	3	0	1	1	1	0	1	1	2
24	3	3	0	0	0	0	1	0	1	1	2
25	0	1	0	0	0	0	0	1	0	1	1
26	4	1	0	0	0	0	0	0	1	1	1
27	4	2	0	1	0	1	0	0	1	1	1
28	3	3	0	0	0	0	1	0	0	0	1
29	2	1	0	1	1	2	0	0	1	1	1
30	3	1	0	1	1	2	0	0	0	0	0
31	2	1	0	1	2	1	0	0	1	1	1
32	4	3	0	0	0	0	0	0	0	1	1
33	3	3	0	0	0	0	1	0	0	0	1
34	2	0	4	2	2	2	0	0	0	0	0
35	4	2	0	1	0	1	0	0	1	1	1
36	3	1	3	1	1	2	0	0	0	0	1
37	2	1	4	0	2	2	0	0	0	0	0
38	2	2	0	0	1	1	0	0	0	0	0
39	3	2	0	1	0	1	0	0	0	0	0
40	3	1	3	0	0	2	1	0	0	0	1
41	3	1	3	0	0	2	1	0	0	0	2
42	3	2	0	1	0	1	0	0	0	0	0
43	2	1	4	0	2	2	0	0	0	0	0
44	2	1	0	0	2	2	0	0	0	0	0
45	3	2	0	0	1	1	0	0	1	1	1
46	3	2	0	0	1	1	0	0	1	1	1
47	4	2	0	1	0	1	0	0	1	1	1
48	4	1	0	0	0	2	0	0	1	1	1
49	3	0	0	0	1	3	0	0	0	0	0
50	0	1	0	0	0	0	0	1	0	1	1

Mol.	nCs	nCt	nCconj	nR = Cp	nR = Cs	nR = Ct	nRCO	nArOH	nOH	nHDon	nHAcc
1	0	0	1	0	0	0	0	0	0	0	2
2	3	1	0	0	0	0	1	0	0	0	1
3	2	2	0	0	1	1	0	0	0	0	0
4	0	1	0	0	0	0	0	1	0	1	1
5	3	1	0	1	1	2	0	0	1	1	1
6	4	3	0	0	0	0	0	0	1	1	1
7	2	1	3	1	1	2	1	0	0	0	1
8	3	2	0	0	1	1	0	0	1	1	1
9	4	2	0	1	1	2	0	0	0	0	0
10	3	1	0	0	1	1	0	0	0	0	1
11	3	1	0	0	1	1	0	0	1	1	1
12	0	0	0	0	0	0	0	1	0	1	1
13	0	0	0	0	0	0	0	1	0	1	1
14	0	1	1	0	0	0	0	0	0	0	1
15	0	1	0	0	0	0	0	0	0	0	0
16	3	2	0	1	0	1	1	0	0	0	1
17	0	1	0	0	0	0	0	0	0	0	0
18	4	1	0	0	0	0	0	0	0	0	0
19	2	0	3	0	2	2	0	0	0	0	1
20	2	0	0	0	2	2	0	0	1	1	1
21	4	2	4	1	3	2	0	0	0	0	0
22	4	0	0	0	4	2	0	0	0	0	0
23	2	2	3	0	1	1	1	0	1	1	2
24	3	3	0	0	0	0	1	0	1	1	2
25	0	1	0	0	0	0	0	1	0	1	1
26	4	1	0	0	0	0	0	0	1	1	1
27	4	2	0	1	0	1	0	0	1	1	1
28	3	3	0	0	0	0	1	0	0	0	1
29	2	1	0	1	1	2	0	0	1	1	1
30	3	1	0	1	1	2	0	0	0	0	0
31	2	1	0	1	2	1	0	0	1	1	1
32	4	3	0	0	0	0	0	0	0	1	1
33	3	3	0	0	0	0	1	0	0	0	1
34	2	0	4	2	2	2	0	0	0	0	0
35	4	2	0	1	0	1	0	0	1	1	1
36	3	1	3	1	1	2	0	0	0	0	1
37	2	1	4	0	2	2	0	0	0	0	0
38	2	2	0	0	1	1	0	0	0	0	0
39	3	2	0	1	0	1	0	0	0	0	0
40	3	1	3	0	0	2	1	0	0	0	1
41	3	1	3	0	0	2	1	0	0	0	2
42	3	2	0	1	0	1	0	0	0	0	0
43	2	1	4	0	2	2	0	0	0	0	0
44	2	1	0	0	2	2	0	0	0	0	0
45	3	2	0	0	1	1	0	0	1	1	1
46	3	2	0	0	1	1	0	0	1	1	1
47	4	2	0	1	0	1	0	0	1	1	1
48	4	1	0	0	0	2	0	0	1	1	1
49	3	0	0	0	1	3	0	0	0	0	0
50	0	1	0	0	0	0	0	1	0	1	1

Mol.	nCs	nCt	nCconj	nR = Cp	nR = Cs	nR = Ct	nRCO	nArOH	nOH	nHDon	nHAcc
1	0	0	1	0	0	0	0	0	0	0	2
2	3	1	0	0	0	0	1	0	0	0	1
3	2	2	0	0	1	1	0	0	0	0	0
4	0	1	0	0	0	0	0	1	0	1	1
5	3	1	0	1	1	2	0	0	1	1	1
6	4	3	0	0	0	0	0	0	1	1	1
7	2	1	3	1	1	2	1	0	0	0	1
8	3	2	0	0	1	1	0	0	1	1	1
9	4	2	0	1	1	2	0	0	0	0	0
10	3	1	0	0	1	1	0	0	0	0	1
11	3	1	0	0	1	1	0	0	1	1	1
12	0	0	0	0	0	0	0	1	0	1	1
13	0	0	0	0	0	0	0	1	0	1	1
14	0	1	1	0	0	0	0	0	0	0	1
15	0	1	0	0	0	0	0	0	0	0	0
16	3	2	0	1	0	1	1	0	0	0	1
17	0	1	0	0	0	0	0	0	0	0	0
18	4	1	0	0	0	0	0	0	0	0	0
19	2	0	3	0	2	2	0	0	0	0	1
20	2	0	0	0	2	2	0	0	1	1	1
21	4	2	4	1	3	2	0	0	0	0	0
22	4	0	0	0	4	2	0	0	0	0	0
23	2	2	3	0	1	1	1	0	1	1	2
24	3	3	0	0	0	0	1	0	1	1	2
25	0	1	0	0	0	0	0	1	0	1	1
26	4	1	0	0	0	0	0	0	1	1	1
27	4	2	0	1	0	1	0	0	1	1	1
28	3	3	0	0	0	0	1	0	0	0	1
29	2	1	0	1	1	2	0	0	1	1	1
30	3	1	0	1	1	2	0	0	0	0	0
31	2	1	0	1	2	1	0	0	1	1	1
32	4	3	0	0	0	0	0	0	0	1	1
33	3	3	0	0	0	0	1	0	0	0	1
34	2	0	4	2	2	2	0	0	0	0	0
35	4	2	0	1	0	1	0	0	1	1	1
36	3	1	3	1	1	2	0	0	0	0	1
37	2	1	4	0	2	2	0	0	0	0	0
38	2	2	0	0	1	1	0	0	0	0	0
39	3	2	0	1	0	1	0	0	0	0	0
40	3	1	3	0	0	2	1	0	0	0	1
41	3	1	3	0	0	2	1	0	0	0	2
42	3	2	0	1	0	1	0	0	0	0	0
43	2	1	4	0	2	2	0	0	0	0	0
44	2	1	0	0	2	2	0	0	0	0	0
45	3	2	0	0	1	1	0	0	1	1	1
46	3	2	0	0	1	1	0	0	1	1	1
47	4	2	0	1	0	1	0	0	1	1	1
48	4	1	0	0	0	2	0	0	1	1	1
49	3	0	0	0	1	3	0	0	0	0	0
50	0	1	0	0	0	0	0	1	0	1	1