C17H17N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EVGZ
FormulaC17H17N3O4S
IUPAC InChI Key
SHPHLUIFAHDPOV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H17N3O4S/c1-12-4-5-20-15-3-2-13(11-14(15)17(21)18-16(20)10-12)25(22,23)19-6-8-24-9-7-19/h2-5,10-11H,6-9H2,1H3
IUPAC Name
3-methyl-8-morpholin-4-ylsulfonylpyrido[1,2-a]quinazolin-6-one
Common Name
Canonical SMILES (Daylight)
Cc1ccn2c(=[N]=[C](=O)c3c2ccc(c3)S(=O)(=O)N2CCOCC2)c1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572484
ChEMBL ID 1307721
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:34:07 (hh:mm:ss)

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