Solvent-dependent spectroscopic, molecular reactivity, FT-IR, FT-Raman, UV–Vis, NMR, frontier orbital analyses and electronic properties of (2-ethoxyphenyl) N-[(4,6-dimethoxypyrimidin-2-yl) carbamoyl] sulfamate: A TD-DFT and molecular docking perspective

The quantum chemical and molecular docking investigations of (2-ethoxyphenyl) N -[(4,6-dimethoxypyrimidin-2-yl) carbamoyl] sulfamate (EDPCS) were performed using the functional theory B3LYP combined with 6-311G (d,p) method. The optimized bond lengths and Bond angles confirm structural stability, and simulated FT-IR and Raman spectra revealed functional groups. The simulated NMR chemical shift of C 23 has the highest value, 181 ppm, and the HOMO-LUMO gap of the titled compound was calculated to be in the range of 5.33 to 5.54 eV for different solvents, which indicates the electronic stability of EDPCS. The NBO analysis shows good intramolecular charge transfer and the stabilization energies of up to 53.28 kJ/mol, confirming the presence of resonance effects. The Mulliken charges indicated reactive sites, while the thermodynamic results established that there was a stable system with an SCF energy of −1726.50 Hartree (−454.46 kcal/mol) and a dipole moment of 7.93 D. ELF, LOL, and ESP analyses provide information about molecular electron density distributions and potential electrophilic sites within EDPCS in various solvents, and the toluene provided the highest ESP polarity. Weak attractive interactions between the EDPCS molecule are highlighted by RDG and NCI analyses as significant stabilizing forces. The binding energy associated with the protein (5EK2) was determined to be −6.92 kcal/mol, through hydrogen bonding and hydrophobic attractions, using molecular docking studies. A variety of topological indices (Zagreb M1 = 132, M2 = 148; Randic = 12.86; Hyper Zagreb = 640) were used to characterise molecular connectivity and degree of branching, thereby providing insight into the structural stability of EDPCS. The above results suggest that the electronic, structural, and biological properties of EDPCS have good potential applications in the field of pharmaceuticals.