11-Acetyl-10-aminoindolizino[3,2-g]quinoline-5,12-dione | C17H11N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GM15
FormulaC17H11N3O3
IUPAC InChI Key
INLAOAUYCVKTOP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H12N3O3/c1-8(21)11-12-15(20-7-3-5-10(18)14(11)20)16(22)9-4-2-6-19-13(9)17(12)23/h2-7,9H,18H2,1H3
IUPAC Name
Common Name11-Acetyl-10-aminoindolizino[3,2-g]quinoline-5,12-dione
Canonical SMILES (Daylight)
O=C1C2=CC=[CH]=[N]=C2C(=O)c2c1n1cccc(c1c2C(=O)C)N
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274483
ChemSpider ID23340684
ChEMBL ID 458764
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time2 days, 20:47:14 (hh:mm:ss)

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