A Theoretical Study of the Relationships between Electronic Structure and CB1 and CB2 Cannabinoid Receptor Binding Affinity in a Group of 1-Aryl-5-(1-H-pyrrol-1-yl)-1-H-pyrazole-3-carboxamides

Table 1

Local atomic reactivity indices and their meaning.

LARI	Name	Physical meaning
𝑄𝑖	Net atomic charge of atom 𝑖	Electrostatic interaction
𝑆^𝐸𝑖	Total atomic electrophilic superdelocalizability of atom 𝑖	Total atomic electron-donating capacity of atom 𝑖 (MO-MO interaction)
𝑆^𝑁𝑖	Total atomic nucleophilic superdelocalizability of atom 𝑖	Total atomic electron-accepting capacity of atom 𝑖 (MO-MO interaction)
𝑆^𝐸𝑖(𝑚)	Orbital atomic electrophilic superdelocalizability of atom 𝑖 and occupied MO 𝑚	Electron-donating capacity of atom 𝑖 at occupied MO 𝑚 (MO-MO interaction)
𝑆^𝑁𝑖(𝑚^′)	Orbital atomic nucleophilic superdelocalizability of atom 𝑖 and empty MO 𝑚^′	Electron-accepting capacity of atom 𝑖 at empty MO 𝑚^′ (MO-MO interaction)
𝐹𝑖	Fukui index of atom 𝑖	Total electron population of atom 𝑖 (MO-MO interaction)
𝐹𝑚𝑖	Fukui index of atom 𝑖 and; occupied MO 𝑚	Electron population of occupied MO 𝑚 at atom 𝑖 (MO-MO interaction)
𝐹𝑚′𝑖	Fukui index of atom 𝑖 and; empty MO 𝑚^′	Electron population of empty MO 𝑚^′ at atom 𝑖 (MO-MO interaction)
𝜇𝑖	Local atomic electronic chemical potential of atom 𝑖	Propensity of atom 𝑖 to gain or lose electrons
𝜂𝑖	Local atomic hardness of atom 𝑖	Resistance of atom 𝑖 to exchange electrons with the environment
𝜍𝑖	Local atomic softness of atom 𝑖	The inverse of 𝜂𝑖
𝜔𝑖	Local atomic electrophilicity of atom 𝑖	Predisposition of atom 𝑖 to receive extra electronic charge together with its resistance to exchange charge with the medium
𝑄𝑖^max	Maximal amount of electronic charge atom 𝑖 may receive	Maximal amount of electronic charge that atom 𝑖 may receive