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
Net atomic charge of atom
Electrostatic interaction
Total atomic electrophilic superdelocalizability of atom
Total atomic electron-donating capacity of atom (MO-MO interaction)
Total atomic nucleophilic superdelocalizability of atom
Total atomic electron-accepting capacity of atom (MO-MO interaction)
Orbital atomic electrophilic superdelocalizability of atom and occupied MO
Electron-donating capacity of atom at occupied MO (MO-MO interaction)
Orbital atomic nucleophilic superdelocalizability of atom and empty MO
Electron-accepting capacity of atom at empty MO (MO-MO interaction)
Fukui index of atom
Total electron population of atom (MO-MO interaction)
Fukui index of atom and occupied MO
Electron population of occupied MO at atom (MO-MO interaction)
Fukui index of atom and empty MO
Electron population of empty MO at atom (MO-MO interaction)
Local atomic electronic chemical potential of atom
Propensity of atom to gain or lose electrons
Local atomic hardness of atom
Resistance of atom to exchange electrons with the environment
Local atomic softness of atom
The inverse of
Local atomic electrophilicity of atom
Predisposition of atom to receive extra electronic charge together with its resistance to exchange charge with the medium
Maximal amount of electronic charge atom may receive
Maximal amount of electronic charge that atom may receive