C15H17NO2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)M96R
FormulaC15H17NO2S
IUPAC InChI Key
GIGGNNKFGUTORV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H17NO2S/c1-2-18-15(17)12-5-7-13(8-6-12)16-10-9-14-4-3-11-19-14/h3-8,11,16H,2,9-10H2,1H3
IUPAC Name
ethyl 4-(2-thiophen-2-ylethylamino)benzoate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)c1ccc(cc1)NCCc1cccs1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350706
ChEMBL ID 28763
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, 1:55:54 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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