C20H17ClN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RBET
FormulaC20H17ClN2O2
IUPAC InChI Key
BEQAHAYZXLYPLS-JXMROGBWSA-N
IUPAC InChI
InChI=1S/C20H17ClN2O2/c1-13-11-19(25-2)16-12-15(8-9-18(16)22-13)23-20(24)10-7-14-5-3-4-6-17(14)21/h3-12H,1-2H3,(H,23,24)/b10-7+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=CC(=[N]=[C]2=CC=C(C=C12)NC(=O)/C=C/c1ccccc1Cl)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1401940
ChEMBL ID 86661
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:15:57 (hh:mm:ss)

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