C12H10ClN5O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5TLW
FormulaC12H10ClN5O2S
IUPAC InChI Key
JKLWIIUXMYKIIE-ZETCQYMHSA-N
IUPAC InChI
InChI=1S/C12H12ClN5O2S/c1-6-4-9(19)16-11(15-6)18-12(21)17-10(20)7-2-3-8(13)14-5-7/h2-3,5,7,19H,4H2,1H3,(H2,17,18,20,21)/t7-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
S=C(N[C]1=[N]=[C](=CC(=[N]=1)O)C)NC(=O)C1=CC=[C](=[N]=C1)Cl
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID180097
ChEMBL ID 200124
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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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 Time17 days, 23:29:18 (hh:mm:ss)

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