Spectroscopic investigation (FT-IR, FT-Raman and SERS), vibrational assignments, HOMO-LUMO analysis and molecular docking study of Opipramol.

FT-IR and FT-Raman spectra of Opipramol were recorded and analyzed. SERS spectrum was recorded in silver colloid. The vibrational wave numbers were computed using DFT quantum chemical calculations. The data obtained from wave number calculations are used to assign vibrational bands obtained in infrared and Raman spectra as well as in SERS of the studied molecule. Potential energy distribution was done using GAR2PED program. The geometrical parameters (DFT) of the title compound are in agreement with the XRD results. The presence of CH2 stretching modes in the SERS spectrum indicates the close of piperazine ring with the metal surface and the interaction of the silver surface with this moiety. NBO analysis, HOMO-LUMO, first hyperpolarizability and molecular electrostatic potential results are also reported. The inhibitor Opipramol forms a stable complex with P4502C9 as is evident from the ligand-receptor interactions and a -9.0 kcal/mol docking score and may be an effective P4502C9 inhibitor if further biological explorations are carried out.

Cinnarizinium bis-(p-toluene-sulfonate) dihydrate.

THE ASYMMETRIC UNIT OF THE TITLE SALT [SYSTEMATIC NAME: 1-benzhydryl-4-cinnamylpiperazine-1,4-diium bis-(p-toluene-sulfonate) dihydrate], C26H30N2 (2+)·2C7H7O3S(-)·2H2O, consists of a diprotonated cinnarizinium cation hydrogen bonded through two water mol-ecules to two independent p-toluene-sulfonate anions, one which is disordered over two sets of sites in a 0.793 (3):0.207 (3) ratio. In the cation, the piperazine ring adopts a chair configuration and contains two positively charged N atoms with quarternery character. The dihedral angle between the two benzene rings in the benzhydr-yl group is 71.8 (1)°. The benzene ring flanked opposite the piperazine ring is twisted by 75.9 (9) and 8.8 (3)° from these two benzene rings. In the crystal, the [N-H⋯Owater-H⋯O( S)]2 hydrogen-bonded asymmetric unit is connected by further O-H⋯O hydrogen bonds linking the components into chains along [100].

Cinnarizinium fumarate.

In the title salt {systematic name: 4-diphenyl-methyl-1-[(E)-3-phenyl-prop-2-en-1-yl]piperazin-1-ium (2Z)-3-carb-oxy-prop-2-enoate}, C26H29N2(+)·C4H3O4(-), the piperazine ring in the cation adopts a distorted chair conformation and contains a positively charged N atom with quaternary character. The dihedral angle between the mean planes of the phenyl rings of the diphenyl-methyl group is 74.2 (7)° and those between these rings and the phenyl ring of the 3-phenyl-prop-2-en-1-yl group are 12.7 (9) and 80.6 (8)°. In the crystal, N-H⋯O and O-H⋯O hydrogen bonds form chains along [001]. Weak C-H⋯O inter-actions connect parallel chains along [010], forming layers perpendicular to the a-axis direction.

Olanzapinium dipicrate.

THE ASYMMETRIC UNIT OF THE TITLE SALT [SYSTEMATIC NAME: 2-methyl-4-(4-methyl-piperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepinium bis-(2,4,6-trinitro-phenolate)], C(17)H(22)N(4)S(2+)·2C(6)H(2)N(3)O(7) (-), consists of a diprotonated olanzapinium cation and two independent picrate anions. In the cation, the piperazine ring adopts a distorted chair conformation and contains a positively charged N atom with quaternary character and the N atom in the seven-membered 1,5-diazepine ring, which adopts a boat configuration, is also protonated. The dihedral angle between the benzene and thiene rings flanking the diazepine ring is 58.8 (1)°. In one of the picrate anions, a nitro group is disordered over two sets of sites in a 0.748 (5):0.252 (5) ratio, and the benzene ring has a flat envelope conformation with the O(-) C atom displaced from the mean plane of the other five C atoms [maximum deviation 0.0151 (14) Å] by 0.1449 (14) Å. In the crystal, N-H⋯O hydrogen bonds and weak inter-molecular C-H⋯S and C-H⋯O inter-actions link the components, forming a three-dimensional network.