2-(6-Chloro-4-oxo-3(4H)-quinazolinyl)-N-phenylacetamide | C16H12ClN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IN0B
FormulaC16H12ClN3O2
IUPAC InChI Key
BFCXJTBIDXZFOG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13ClN3O2/c17-11-6-7-14-13(8-11)16(22)20(10-18-14)9-15(21)19-12-4-2-1-3-5-12/h1-8,10,13H,9H2,(H,19,21)
IUPAC Name
2-(6-chloro-4-oxoquinazolin-3-yl)-N-phenylacetamide
Common Name2-(6-Chloro-4-oxo-3(4H)-quinazolinyl)-N-phenylacetamide
Canonical SMILES (Daylight)
O=C(Nc1ccccc1)CN1C=[N]=[C]2=CC=C(C=C2C1=O)Cl
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299088
ChemSpider ID3542880
ChEMBL ID 3331272
Visibility Public
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Format

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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 Time2 days, 2:38:24 (hh:mm:ss)

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