(3E)-5-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxo-3-pentenoicacid | C14H12N2O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)56GA
FormulaC14H12N2O4S
IUPAC InChI Key
HNYKCINDWQEAAS-AATRIKPKSA-N
IUPAC InChI
InChI=1S/C14H12N2O4S/c15-7-9-8-3-1-2-4-11(8)21-13(9)16-12(18)6-5-10(17)14(19)20/h5-6H,1-4H2,(H,16,18)(H,19,20)/b6-5+
IUPAC Name
Common Name(3E)-5-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxo-3-pentenoicacid
Canonical SMILES (Daylight)
N#Cc1c(NC(=O)/C=C/C(=O)C(=O)O)sc2c1CCCC2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249473
ChemSpider ID26376914
ChEMBL ID 1632347
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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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) 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 Time1 day, 8:59:28 (hh:mm:ss)

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