. 2022 Jan 11;12:506. doi: 10.1038/s41598-021-04513-z

Table 6.

Comparison of several reactivity descriptors: Condensed Electrophilicity $ω_{k}$ , Condensed Nucleophilicity $N_{k}$ and Condensed Dual Descriptor $Δ$ f $_{k}$ , over the atoms of the Aspergillipeptide D marine cyclopentapeptide.

Atom	$ω_{k}$	$N_{k}$	P $_{k}^{+}$	P $_{k}^{-}$	$Δ$ f $_{k}$
C (1)	3.10	0.51	2.73	0.01	2.26
C (2)	1.20	1.95	0.81	0.03	0.30
N (3)	2.34	1.74	1.09	0.02	1.26
C (4)	7.47	1.41	7.41	0.01	5.40
C (5)	1.83	1.97	1.51	0.46	0.79
N (6)	2.49	0.11	2.82	0.21	1.99
C (7)	7.41	0.67	8.20	0.04	5.60
C (8)	1.96	0.37	3.20	0.02	1.42
N (9)	0.36	0.03	1.04	0.02	0.28
C (10)	0.89	0.17	1.52	0.00	0.64
C (11)	0.63	0.08	1.17	0.00	0.47
N (12)	0.47	0.16	0.18	0.00	0.31
C (13)	0.74	0.09	0.30	0.00	0.55
C (14)	0.42	0.22	0.18	0.00	0.26
N (15)	1.35	0.67	0.73	0.01	0.84
C (16)	1.16	0.45	1.56	0.00	0.76
C (17)	1.69	1.94	1.23	0.02	0.68
C (18)	4.01	1.38	9.75	0.29	2.69
C (19)	4.39	1.58	9.67	0.02	2.93
C (20)	1.76	2.34	0.99	0.19	0.61
C (21)	3.86	1.86	9.36	0.33	2.42
C (22)	4.11	1.08	8.26	0.13	2.88
O (23)	0.82	1.95	0.07	0.03	0.00
C (24)	0.38	0.84	0.44	0.21	0.03
O (25)	7.19	1.25	4.85	0.04	5.24
C (26)	0.76	2.74	0.58	5.66	− 0.30
C (27)	0.45	15.63	0.70	23.66	− 4.80
C (28)	1.01	8.03	3.33	0.67	− 1.85
C (29)	0.73	12.22	1.78	12.74	− 3.45
C (30)	0.61	14.17	0.43	18.10	− 4.19
C (31)	1.01	10.12	2.58	6.65	− 2.54
C (32)	1.01	9.22	1.10	6.57	− 2.25
O (33)	0.30	14.83	0.15	20.22	− 4.65
C (34)	0.19	3.41	0.09	2.78	− 0.97
O (35)	6.92	2.62	3.89	0.26	4.57
C (36)	1.16	0.79	0.99	0.03	0.65
C (37)	0.52	2.88	0.23	0.03	− 0.54
C (38)	0.30	16.47	0.12	0.13	− 5.19
C (39)	0.74	8.92	0.36	0.03	− 2.36
C (40)	0.78	12.23	0.45	0.05	− 3.41
C (41)	0.46	16.26	0.04	0.11	− 5.00
C (42)	0.79	12.18	0.05	0.04	− 3.40
C (43)	0.82	9.31	0.38	0.02	− 2.43
O (44)	0.28	18.45	0.00	0.09	− 5.86
O (45)	3.39	1.62	1.19	0.02	2.13
C (46)	0.14	0.07	0.05	0.00	0.08
C (47)	0.14	0.09	0.05	0.00	0.08
C (48)	0.15	0.06	0.05	0.00	0.10
O (49)	0.88	0.11	0.53	0.00	0.66
C (50)	0.30	0.07	0.43	0.00	0.22
C (51)	0.19	0.06	0.17	0.00	0.13
C (52)	0.25	0.08	0.12	0.00	0.17
O (53)	1.39	0.38	0.55	0.00	0.97

H atoms are not shown.