C21H18ClN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GN83
FormulaC21H18ClN3O
IUPAC InChI Key
WZZXYDZGTLLJGD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H18ClN3O/c1-26-19-9-7-18(8-10-19)25-14-24-20-12-17(6-11-21(20)25)23-13-15-2-4-16(22)5-3-15/h2-12,14,23H,13H2,1H3
IUPAC Name
N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)benzimidazol-5-amine
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)N1C=[N]=[C]2=CC(=CC=C12)NCc1ccc(cc1)Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820077
ChEMBL ID 2322802
Visibility Public
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1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time4:14:25 (hh:mm:ss)

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