C19H16ClN3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0Q3M
FormulaC19H16ClN3O4
IUPAC InChI Key
HXZVEVXNUBFBGD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16ClN3O4/c20-16-17(19(27)15-12(25)5-4-11(24)14(15)18(16)26)23-9-7-22(8-10-23)13-3-1-2-6-21-13/h1-6,24-25H,7-10H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClC1=C(N2CCN(CC2)[C]2=CC=CC=[N]=2)C(=O)c2c(C1=O)c(O)ccc2O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741580
ChEMBL ID 1976831
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 Time5:26:05 (hh:mm:ss)

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