6-Chloro-9-[3-(dimethylamino)phenyl]-7,9-dihydro-8H-purin-8-one | C13H12ClN5O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PTM8
FormulaC13H12ClN5O
IUPAC InChI Key
VOIIRZZUEROOEJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H13ClN5O/c1-18(2)8-4-3-5-9(6-8)19-12-10(17-13(19)20)11(14)15-7-16-12/h3-7,10H,1-2H3,(H,17,20)
IUPAC Name
Common Name6-Chloro-9-[3-(dimethylamino)phenyl]-7,9-dihydro-8H-purin-8-one
Canonical SMILES (Daylight)
CN(c1cccc(c1)n1c(=O)[nH]c2=[C](=[N]=[CH]=[N]=c12)Cl)C
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID215458
ChemSpider ID28431097
ChEMBL ID 1946723
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 Time34 days, 22:59:59 (hh:mm:ss)

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