Crystal structure, spectral investigations, DFT and antimicrobial activity of brucinium benzilate (BBA)

The unreported brucinium benzilate (BBA) crystal and Hirshfeld surface analysis indicated the influence of intramolecular hydrogen bonding network on structure. Protonation occurs at tertiary nitrogen as it is most basic site. protonated N-H+ proton was observed 7.08 ppm carbon COO- 178.41 ppm. Molecular electrostatic potential (MEP) studies showed electron-rich electron-deficient sites in molecule for understanding BBA interaction with an enzyme. Frontier molecular orbital (FMO) that thermodynamically stable HOMO-LUMO energy gap found to be 4.454 eV. highest has (322.86 kcal/mol) between ammonium N(LP) H+. Inhibition tests inhibits Bacillus cereus Salmonella typhimurium bacteria. ADMET properties drug characteristics binding plasma protein.