In this research, we conducted quantum chemical computations (DFT) on 2-Amino-5-Chloropyridine (2A5CP) using Gaussian 16W software with the B3LYP method and the 6-311++g(2d,2p) basis set. The optimized molecular geometry, including bond lengths and bond angles, were determined, revealing a low-symmetry point group (C₁ symmetry). Quantum chemical parameters such as molecular electrostatic potential (MESP), Mulliken charges, Natural Bond Orbital (NBO) analysis, HOMO-LUMO gap, chemical hardness (χ), and electronegativity (η) were evaluated. Additionally, 2A5CP, which consists of 13 atoms in a non-linear structure (3N-6), exhibited 33 vibrational modes. The vibrational frequencies for all fundamental modes were calculated and analyzed based on FT-IR spectra, with all observed modes being both IR and Raman active. The calculated HOMO-LUMO gap of 4.921 eV is relatively small, making the material highly reactive and conductive, thus enabling efficient electron transfer. Docking studies of the title compound reveals that deepest energy value for binding adaptation is –3.80 kcal/mol. The after effects of the dockages demonstrate that the title compound may show inhibitory action against the protein of 7et7.
