Reliable and accurate prediction of basic pK $$_a$$ values in nitrogen compounds: the pK $$_a$$ shift in supramolecular systems as a case study

Table 2 Predicted pK$_a$ values of nitrogen compounds in CB7-complexed states at 25$^{\circ }$C in aqueous solution (Predicted pK$_a$ $^{CB7}$) and their respective pK$_a$ shift

ID	Nitrogenous compounds	Exp.	Predicted^a	\|Error\|	Exp.	Predicted^b	\|Error\|	References
		pK$_a$ $^{CB7}$	pK$_a$ $^{CB7}$		pK$_a$	pK$_a$
					Shift	Shift
C1	Coumarin 7	9.70	9.36	0.34	4.60	4.06	0.54	[9]
C2	Thiabendazole	8.60	8.62	0.02	3.96	3.60	0.36	[51]
C3	Fuberidazole	8.60	8.41	0.19	3.80	3.17	0.63	[51]
C4	Carbendazim	7.00	7.31	0.31	2.50	2.35	0.15	[51]
C5	Prodan	6.60	6.02	0.58	3.20	2.84	0.36	[21]
C6	2-Amino-pentamethylbodipy	4.80	5.87	1.07	1.30	2.03	0.73	[38]
		MAE_ext:	0.42		MAE_ext:	0.46

^aCalculated by Eq. 2. RMSE_ext = 0.54
^bCalculated pK$_a$ Shift using the Eq. 2 for both the free and complexed substrate. RMSE_ext = 0.50

ISSN: 1758-2946

ID	Nitrogenous compounds	Exp.	Predicted^a	\|Error\|	Exp.	Predicted^b	\|Error\|	References
		pK\(_a\) \(^{CB7}\)	pK\(_a\) \(^{CB7}\)		pK\(_a\)	pK\(_a\)
					Shift	Shift
C1	Coumarin 7	9.70	9.36	0.34	4.60	4.06	0.54	[9]
C2	Thiabendazole	8.60	8.62	0.02	3.96	3.60	0.36	[51]
C3	Fuberidazole	8.60	8.41	0.19	3.80	3.17	0.63	[51]
C4	Carbendazim	7.00	7.31	0.31	2.50	2.35	0.15	[51]
C5	Prodan	6.60	6.02	0.58	3.20	2.84	0.36	[21]
C6	2-Amino-pentamethylbodipy	4.80	5.87	1.07	1.30	2.03	0.73	[38]
		MAE_ext:	0.42		MAE_ext:	0.46