N-[(1S)-1-(1,3-Benzodioxol-5-yl)ethyl]-5-methyl-3-thiophenecarboxamide | C15H15NO3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SVIJ
FormulaC15H15NO3S
IUPAC InChI Key
GIUMGRDEXUKDHN-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C15H15NO3S/c1-9-5-12(7-20-9)15(17)16-10(2)11-3-4-13-14(6-11)19-8-18-13/h3-7,10H,8H2,1-2H3,(H,16,17)/t10-/m0/s1
IUPAC Name
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-5-methylthiophene-3-carboxamide
Common NameN-[(1S)-1-(1,3-Benzodioxol-5-yl)ethyl]-5-methyl-3-thiophenecarboxamide
Canonical SMILES (Daylight)
Cc1cc(cs1)C(=O)N[C@H](c1cc2c(OCO2)cc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID327297
ChemSpider ID737313
ChEMBL ID 1523173
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) 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 Time1 day, 15:28:52 (hh:mm:ss)

ATB Pipeline Setting

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