C15H9Cl2F3N4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SHO8
FormulaC15H9Cl2F3N4O2
IUPAC InChI Key
QLPONVLIWBYITG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H9Cl2F3N4O2/c16-9-4-21-5-10(17)13(9)22-14(26)8-2-1-7(6-25)24-11(8)3-12(23-24)15(18,19)20/h1-5,25H,6H2,(H,22,26)
IUPAC Name
N-(3,5-dichloropyridin-4-yl)-7-(hydroxymethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-4-carboxamide
Common Name
Canonical SMILES (Daylight)
OCc1ccc(c2n1nc(c2)C(F)(F)F)C(=O)NC1=C(Cl)C=[N]=[CH]=C1Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID341197
ChEMBL ID 2425743
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 6:12:00 (hh:mm:ss)

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