N-[5,8-Dioxo-2-(3-pyridinyl)-5,8-dihydro-7-quinolinyl]acetamide | C16H11N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UU5E
FormulaC16H11N3O3
IUPAC InChI Key
TTXOTUFTIZTXQN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13N3O3/c1-9(20)18-13-7-14(21)11-4-5-12(19-15(11)16(13)22)10-3-2-6-17-8-10/h2-8,10-11H,1H3,(H,18,20)
IUPAC Name
Common NameN-[5,8-Dioxo-2-(3-pyridinyl)-5,8-dihydro-7-quinolinyl]acetamide
Canonical SMILES (Daylight)
CC(=O)NC1=CC(=O)C2=CC=[C](=[N]=C2C1=O)C1=CC=[CH]=[N]=C1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID256996
ChemSpider ID29403535
ChEMBL ID 2347013
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time34 days, 22:59:59 (hh:mm:ss)

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