C10H13N3O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B6YE
FormulaC10H13N3O5S
IUPAC InChI Key
ARFHIAQFJWUCFH-JMUHATKESA-N
IUPAC InChI
InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+/t8-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)N(=O)=O
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID574227
Clinical Phase (ChEMBL) 4
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5 days, 1:12:06 (hh:mm:ss)

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