N-{[2-(4-Methoxybenzoyl)hydrazino]carbothioyl-2-furamide | C14H13N3O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XNKL
FormulaC14H13N3O4S
IUPAC InChI Key
FRUXRPWKBWGSKB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13N3O4S/c1-20-10-6-4-9(5-7-10)12(18)16-17-14(22)15-13(19)11-3-2-8-21-11/h2-8H,1H3,(H,16,18)(H2,15,17,19,22)
IUPAC Name
N-[[(4-methoxybenzoyl)amino]carbamothioyl]furan-2-carboxamide
Common NameN-{[2-(4-Methoxybenzoyl)hydrazino]carbothioyl-2-furamide
Canonical SMILES (Daylight)
COc1ccc(cc1)C(=O)NNC(=S)NC(=O)c1ccco1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326355
ChemSpider ID1482400
ChEMBL ID 1494353
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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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time2 days, 16:38:12 (hh:mm:ss)

ATB Pipeline Setting

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