C21H20N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CDUZ
FormulaC21H20N2O3
IUPAC InChI Key
VQABYZPLFSEIGU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H20N2O3/c1-12(2)23-18-11-15(7-10-17(18)21(23)24)20-13(3)19(22-26-20)14-5-8-16(25-4)9-6-14/h5-12H,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)c1noc(c1C)c1ccc2c(c1)N(C2=O)C(C)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960801
ChEMBL ID 3398282
Visibility Public
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Format

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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 Time1:08:26 (hh:mm:ss)

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