Table 5.

Mechano-quantic descriptive parameters (semiempirical: PM6) obtained for the analyzed compounds (aryl or heteroaryl monocyclic derivatives).

Ref.	X	Y	Z	n	R2	R3	R4	R5	R6	pKab	Bond order			HOMOc	LUMOd	EL-M	Q_See	IC50
											a	b	c					(M)f
1	C	C	C	0	H	H	H	H	H	2,119	1,8315	0,9068	0,9618	-9,210	-1,552	7,658	0.0577	6.8
2	C	C	C	0	H	H	CN	H	H	2,057	1,8478	0,9050	0,9608	-9,422	-2,022	7,400	0.0778	10.0
3	C	C	C	0	H	H	CF3	H	H	2,148	1,8492	0,9048	0,9608	-9,399	-1,894	7,505	-0.0303	NE
4	C	C	C	0	H	H	Cl	H	H	2,188	1,7914	0,9659	0,9624	-9,382	-1,666	7,716	-0.0394	NE
5	C	C	C	0	H	H	CH3	H	H	2,184	1,8230	0,9037	0,9613	-9,002	-1,487	7,515	0.0491	NE
6	C	C	C	0	H	H	C(CH3)3	H	H	2,182	1,8256	0,9027	0,9611	-9,108	-1,403	7,705	0.0485	NE
7	C	C	C	0	H	H	OCH3	H	H	2,196	1,8159	0,8940	0,9592	-9,039	-1,208	7,831	0.0433	NE
8	C	C	C	0	Cl	H	H	H	H	2,360	1,8508	0,9320	0,9673	-9,258	-1,384	7,874	0.0292	NE
9	C	C	C	0	Br	H	H	H	H	2,346	1,8611	0,9172	0,9524	-9,295	-1,244	8,051	0.0134	NE
10	C	C	C	0	I	H	H	H	H	2,388	1,8721	0,9069	0,9626	-8,864	-1,582	7,282	-0.0182	NE
11	C	C	C	1	H	H	H	H	H	2,370	1,8419	0,9742	0,9841	-9,439	-0,936	8,503	0.0681	2.9
12	C	C	C	2	H	H	H	H	H	2,378	1,8360	0,9799	0,9622	-9,485	-1,138	8,347	0.0580	NE
13	C	C	C	0	H	Cl	H	Cl	H	1,858	1,8482	0,9123	0,9626	-9,410	-1,961	7,449	-0.0331	NE
14	C	C	C	0	H	OCH3	H	OCH3	H	2,791	1,9205	0,9126	0,9673	-9,275	-1,063	8,212	0.0693	4.0
15	C	C	C	0	H	OCH3	OCH3	OCH3	H	2,431	1,8021	0,9528	0,9633	-8,770	-1,329	7,441	0.0652	NE
16	C	C	C	0	H	-OCH2O-		H	H	2,083	1,8413	0,9068	0,9620	-9,223	-1,630	7,593	0.0720	NE
19	C	C	N	0	H	H	-	H	H	1,985	1,7891	0,9918	0,9766	-9,546	-1,717	7,829	0.0825	NE
20	N	C	C	0	H	H	H	H	H	2,230	1,7775	0,9840	0,9767	-9,483	-1,663	7,820	0.0712	NE
21	N	C	C	0	Cl	H	H	H	H	2,145	1,8279	0,9540	0,9686	-9,368	-1,712	7,656	0.0129	10.0
22	N	C	C	0	S(CH2)2CH3	H	H	H	H	2,486	1,8722	0,8969	0,9628	-8,871	-1,585	7,286	-0.0093	NE
23					2-thienyl					2,181	1,7872	0,9417	0,9598	-9,204	-1,696	7,508	-0.0438	NE
24	N	N	C	0	H	H	H	H	-	1,813	1,7829	1,0108	0,9746	-9,406	-2,030	7,376	0.1126	NE