N-Benzyl-N-methyl-4-(trifluoroacetyl)-2-thiophenecarboxamide | C15H12F3NO2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9F3A
FormulaC15H12F3NO2S
IUPAC InChI Key
WRODGKNMXQYIQO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H12F3NO2S/c1-19(8-10-5-3-2-4-6-10)14(21)12-7-11(9-22-12)13(20)15(16,17)18/h2-7,9H,8H2,1H3
IUPAC Name
Common NameN-Benzyl-N-methyl-4-(trifluoroacetyl)-2-thiophenecarboxamide
Canonical SMILES (Daylight)
CN(C(=O)c1scc(c1)C(=O)C(F)(F)F)Cc1ccccc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274826
ChemSpider ID24706735
ChEMBL ID 493782
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) 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:

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 Time1 day, 12:42:12 (hh:mm:ss)

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Calculated Solvation Free Energy

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