N-Hydroxy-1-(phenylsulfonyl)-1H-indole-5-carboxamide | C15H12N2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AJ89
FormulaC15H12N2O4S
IUPAC InChI Key
BTZABMALYQOZNE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H12N2O4S/c18-15(16-19)12-6-7-14-11(10-12)8-9-17(14)22(20,21)13-4-2-1-3-5-13/h1-10,19H,(H,16,18)
IUPAC Name
Common NameN-Hydroxy-1-(phenylsulfonyl)-1H-indole-5-carboxamide
Canonical SMILES (Daylight)
ONC(=O)c1cc2c(cc1)n(cc2)S(=O)(=O)c1ccccc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID292812
ChemSpider ID28509034
ChEMBL ID 2048753
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time34 days, 22:59:59 (hh:mm:ss)

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