(2E)-N-(4-Methylbenzyl)-3-(2-thienyl)acrylamide | C15H15NOS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UHIB
FormulaC15H15NOS
IUPAC InChI Key
MCKNEKIYWFXGCV-CMDGGOBGSA-N
IUPAC InChI
InChI=1S/C15H15NOS/c1-12-4-6-13(7-5-12)11-16-15(17)9-8-14-3-2-10-18-14/h2-10H,11H2,1H3,(H,16,17)/b9-8+
IUPAC Name
(E)-N-[(4-methylphenyl)methyl]-3-thiophen-2-ylprop-2-enamide N-[(4-methylphenyl)methyl]-3-thiophen-2-ylprop-2-enamide
Common Name(2E)-N-(4-Methylbenzyl)-3-(2-thienyl)acrylamide
Canonical SMILES (Daylight)
O=C(/C=C/c1cccs1)NCc1ccc(cc1)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248266
ChemSpider ID785417
ChEMBL ID 1582340
Visibility Public
Molecule Tags

Force Field Parameters

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) >500 500 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, 10:59:13 (hh:mm:ss)

ATB Pipeline Setting

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