C18H20ClN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WSNI
FormulaC18H20ClN3O
IUPAC InChI Key
NWRIVJDUARTKEK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H20ClN3O/c1-2-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12-13-11-14(19)8-9-17(13)23/h4-9,11,20,23H,2-3,10,12H2,1H3
IUPAC Name
2-[[(1-butylbenzimidazol-2-yl)amino]methyl]-4-chlorophenol
Common Name
Canonical SMILES (Daylight)
CCCCN1C(=[N]=[C]2=CC=CC=C12)NCc1cc(Cl)ccc1O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727283
ChEMBL ID 1495296
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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Current Processing StateCompleted
Total Processing Time22:07:56 (hh:mm:ss)

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