2,6-Dimethyl-N-(2-thienylmethyl)imidazo[1,2-a]pyridine-3-carboxamide | C15H15N3OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TWSR
FormulaC15H15N3OS
IUPAC InChI Key
LYDYEINGBDQLKU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15N3OS/c1-10-5-6-13-17-11(2)14(18(13)9-10)15(19)16-8-12-4-3-7-20-12/h3-7,9H,8H2,1-2H3,(H,16,19)
IUPAC Name
Common Name2,6-Dimethyl-N-(2-thienylmethyl)imidazo[1,2-a]pyridine-3-carboxamide
Canonical SMILES (Daylight)
Cc1ccc2=[N]=[C](=C(n2c1)C(=O)NCc1cccs1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337964
ChemSpider ID24957511
ChEMBL ID 2097958
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, 4:25:59 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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