C16H19N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2ELD
FormulaC16H19N3O3S
IUPAC InChI Key
JPFBXVHVSCESAC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H19N3O3S/c20-14(18-8-10-22-11-9-18)6-3-7-19-15(21)12-4-1-2-5-13(12)17-16(19)23/h1-2,4-5H,3,6-11H2,(H,17,23)
IUPAC Name
3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one
Common Name
Canonical SMILES (Daylight)
O=C(N1CCOCC1)CCCn1c(=S)[nH]c2c(c1=O)cccc2
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1611436
ChEMBL ID 1699582
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:29:42 (hh:mm:ss)

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