2-Amino-6(5H)-phenanthridinone | C13H10N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KMAK
FormulaC13H10N2O
IUPAC InChI Key
YMTIEBMDXHJRKO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H10N2O/c14-8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(16)15-12/h1-7H,14H2,(H,15,16)
IUPAC Name
2-amino-5H-phenanthridin-6-one
Common Name2-Amino-6(5H)-phenanthridinone
Canonical SMILES (Daylight)
Nc1ccc2c(c1)c1ccccc1c(=O)[nH]2
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID104846
ChemSpider ID238066
ChEMBL ID 225725
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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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 Time9:37:17 (hh:mm:ss)

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