C20H19ClNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HM95
FormulaC20H19ClNO2
IUPAC InChI Key
QJJNZYQJXLGBAM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19ClNO2/c1-13-2-7-17-16-8-9-22(11-14-3-5-15(21)6-4-14)12-18(16)20(23)24-19(17)10-13/h2-7,10,22H,8-9,11-12H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)C[NH]1CCc2c(C1)c(=O)oc1c2ccc(c1)C
Number of atoms43
Net Charge1
Forcefieldmultiple
Molecule ID1402134
ChEMBL ID 89921
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:34:20 (hh:mm:ss)

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