In this research, the properties of the 2-Amino-5-Bromo Benzaldehyde (2A5BB) molecule are studied using the Gaussian 16W software package, employing the B3LYP method with the 6-311++G(d,p) basis set. Mulliken charge analysis shows that the most significant value of charge for C5 is due to the polar bond of the COH aldehyde, and the atoms constituting the nitrogen bond possess the smallest negative charges of value -1.8178 due to the NH2 amino group. The computed results of Molecular Electrostatic potential studies indicate that a negative electrostatic potential occurs over the oxygen. In contrast, positive potential is distributed across the hydrogen atoms, particularly around the NH2 bonding and its vicinity. All modes of 2A5BB are both Raman and IR active, with identical molecular symmetry belonging to the low symmetry C1point group. With molecular docking, the protein ligand binding site can be successfully predicted. The deepest energy value for binding adaptation for title compounds is determined to be –4.98 kcal/mol for the 6oC1 protein target.
