8-Hydroxy-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione | C17H13NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VONG
FormulaC17H13NO3
IUPAC InChI Key
LHRHBCNTZYIIQG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14NO3/c19-13-7-3-5-10-15(13)17(21)11-8-18-12-6-2-1-4-9(12)14(11)16(10)20/h3,5,7-9,19H,1-2,4,6H2
IUPAC Name
Common Name8-Hydroxy-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione
Canonical SMILES (Daylight)
O=C1C2=C3CCCCC3=[N]=[CH]=C2C(=O)c2c1cccc2O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275250
ChemSpider ID24711921
ChEMBL ID 502450
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 11:12:02 (hh:mm:ss)

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