C13H17NO4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GGIC
FormulaC13H17NO4S
IUPAC InChI Key
PDBLZCVXFVOVML-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H17NO4S/c1-3-19(15,16)14-7-6-10-9-18-13-5-4-11(17-2)8-12(10)13/h4-5,8-9,14H,3,6-7H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)c(CCNS(=O)(=O)CC)co2
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID355812
ChEMBL ID 342949
Visibility Public
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Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 1:26:57 (hh:mm:ss)

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