C21H19ClN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V8X0
FormulaC21H19ClN2O4
IUPAC InChI Key
KYCOBVXWLGBALN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H19ClN2O4/c1-26-17-8-4-15(5-9-17)20-18(14-2-6-16(22)7-3-14)19(23-28-20)21(25)24-10-12-27-13-11-24/h2-9H,10-13H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)c1onc(c1c1ccc(cc1)Cl)C(=O)N1CCOCC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022611
ChEMBL ID 2392068
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time1:49:00 (hh:mm:ss)

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