C17H19NO5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B9SR
FormulaC17H19NO5S
IUPAC InChI Key
IREXTZXSICWXAY-FBMGVBCBSA-N
IUPAC InChI
InChI=1S/C17H19NO5S/c1-11(2)15-10-16(12(3)9-17(15)19)18-23-24(20,21)14-7-5-13(22-4)6-8-14/h5-11H,1-4H3/b18-16+
IUPAC Name
[(2-methyl-4-oxo-5-propan-2-yl-1-cyclohexa-2,5-dienylidene)amino] 4-methoxybenzenesulfonate
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)S(=O)(=O)O/N=C/1\C=C(C(C)C)C(=O)C=C1C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713847
ChEMBL ID 601769
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time1:29:44 (hh:mm:ss)

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