C13H15N5O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)W277
FormulaC13H15N5O2S
IUPAC InChI Key
FXVCIYGXAVBCOO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H15N5O2S/c14-10-7(5-16-18-10)12(20)17-13-9(11(15)19)6-3-1-2-4-8(6)21-13/h5H,1-4H2,(H2,15,19)(H,17,20)(H3,14,16,18)
IUPAC Name
3-amino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2H-pyrazole-4-carboxamide
Common Name
Canonical SMILES (Daylight)
NC(=O)c1c(sc2c1CCCC2)NC(=O)c1cn[nH]c1N
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371165
ChEMBL ID 1096566
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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) 1000 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, 16:26:05 (hh:mm:ss)

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