4-[(4-Acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization and investigation of reactive properties [Supplementary Material]

The FT-IR and FT-Raman spectra of 4-[(4-acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid were recorded. The vibrational wavenumbers were computed DFT quantum chemical calculations and the vibrational assignments were done using potential energy distribution. The theoretically predicted geometrical parameters were in agreement with the XRD data. Determination and visualization of molecule sites prone to electrophilic attacks has been performed by mapping of average local ionization energies (ALIE) to electron density surface. Further determination of possible reactive centres of title molecule has been done by calculation of Fukui functions. Intramolecular noncovalent interactions have also been determined and visualized. Prediction of molecule sites possibly prone to the autoxidation has also been done by calculations of bond dissociation energies (BDE), while the stability of the title molecule in water was assessed by calculation of radial distribution functions (RDF) obtained after molecular dynamics (MD) simulations. The docked ligand title compound forms a stable complex with IRK and gives a binding affinity of -10.2 kcal/mol.