C13H10Cl2N4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VU0E
FormulaC13H10Cl2N4O4S
IUPAC InChI Key
PTVUZSITPCHQJJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H11Cl2N4O4S/c1-23-8-5-7-11(18-13(20)16-7)17-12(8)19-24(21,22)9-4-2-3-6(14)10(9)15/h2-5,7,19H,1H3,(H2,16,18,20)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=CC2=[C](=[N]=C1NS(=O)(=O)c1cccc(c1Cl)Cl)NC(=O)N2
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298768
ChEMBL ID 3310839
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 11:16:10 (hh:mm:ss)

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