naphthyridine | C8H6N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6NSC
FormulaC8H6N2
IUPAC InChI Key
FCAUNQXSNZNPQK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H7N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-7H
IUPAC Name
1,8-naphthyridine
Common Namenaphthyridine
Canonical SMILES (Daylight)
C1=[N]=[C]2=[N]=[CH]=CC=C2C=C1
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID42480
ChemSpider ID119846
ChEMBL ID 261758
Visibility Public
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Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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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 Time17 days, 3:22:08 (hh:mm:ss)

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