2-{[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]methylbenzoicacid | C16H14N2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LSH8
FormulaC16H14N2O2S
IUPAC InChI Key
MYTYEIWRVQRLAT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15N2O2S/c1-10-7-11(2)18-15(14(10)8-17)21-9-12-5-3-4-6-13(12)16(19)20/h3-7,14H,9H2,1-2H3,(H,19,20)
IUPAC Name
Common Name2-{[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]methylbenzoicacid
Canonical SMILES (Daylight)
OC(=O)c1ccccc1CSC1=[N]=C(C=C([C@H]1C#N)C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID329388
ChemSpider ID570236
ChEMBL ID 1588040
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:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 10:31:00 (hh:mm:ss)

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Calculated Solvation Free Energy

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