C22H17N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YTV5
FormulaC22H17N3O2
IUPAC InChI Key
AYAVLTURCNQGSH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H17N3O2/c1-15-7-2-5-11-19(15)25-21(13-20(26)16-8-6-12-23-14-16)24-18-10-4-3-9-17(18)22(25)27/h2-12,14H,13H2,1H3
IUPAC Name
3-(2-methylphenyl)-2-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one
Common Name
Canonical SMILES (Daylight)
O=C(C1=CC=[CH]=[N]=C1)CC1=[N]=[C]2=CC=CC=C2C(=O)N1c1ccccc1C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769078
ChEMBL ID 46990
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time4:04:01 (hh:mm:ss)

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