C17H13ClN2O7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6NEO
FormulaC17H13ClN2O7S
IUPAC InChI Key
KPQPTZCQWUUZJS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H13ClN2O7S/c1-8-7-12-13(16(22)26-8)14(21)15(9(2)27-12)28(24,25)20-17(23)19-11-5-3-10(18)4-6-11/h3-7H,1-2H3,(H2,19,20,23)
IUPAC Name
3-(4-chlorophenyl)-1-(2,7-dimethyl-4,5-dioxopyrano[5,6-c]pyran-3-yl)sulfonylurea
Common Name
Canonical SMILES (Daylight)
O=C(NS(=O)(=O)c1c(C)oc2c(c1=O)c(=O)oc(c2)C)Nc1ccc(cc1)Cl
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1273192
ChEMBL ID 1983182
Visibility Public
Molecule Tags

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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Data

Current Processing StateCompleted
Total Processing Time2:14:05 (hh:mm:ss)

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