C15H14N4OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)194B
FormulaC15H14N4OS
IUPAC InChI Key
VXYONBGCCMOQAN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14N4OS/c1-11-10-21-15(18-11)19-14-13(5-3-7-17-14)20-9-12-4-2-6-16-8-12/h2-8,10,19H,9H2,1H3
IUPAC Name
N-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylmethoxy)pyridin-2-amine
Common Name
Canonical SMILES (Daylight)
C[C]1=CSC(=[N]=1)NC1=[N]=[CH]=CC=C1OCC1=CC=[CH]=[N]=C1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID341284
ChEMBL ID 2430865
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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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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 14:56:23 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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