C16H12F3N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GAW1
FormulaC16H12F3N3O
IUPAC InChI Key
PRXNNQRBXHRZRG-NSCUHMNNSA-N
IUPAC InChI
InChI=1S/C16H12F3N3O/c1-23-15-5-4-12(3-2-11-6-8-20-9-7-11)13-10-14(16(17,18)19)21-22(13)15/h2-10H,1H3/b3-2+
IUPAC Name
7-methoxy-4-[(E)-2-pyridin-4-ylethenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine
Common Name
Canonical SMILES (Daylight)
COc1ccc(c2n1nc(c2)C(F)(F)F)/C=C/C1=CC=[N]=[CH]=C1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID341209
ChEMBL ID 2425770
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 Time1 day, 17:25:57 (hh:mm:ss)

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Calculated Solvation Free Energy

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