C16H9Cl2F3N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HCAS
FormulaC16H9Cl2F3N3O
IUPAC InChI Key
CMHSUVQOBHWOJF-DUXPYHPUSA-N
IUPAC InChI
InChI=1S/C16H10Cl2F3N3O/c1-25-15-5-3-9(2-4-10-11(17)7-22-8-12(10)18)13-6-14(16(19,20)21)23-24(13)15/h2-8H,1H3/b4-2+
IUPAC Name
4-[(E)-2-(3,5-dichloropyridin-4-yl)ethenyl]-7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine
Common Name
Canonical SMILES (Daylight)
COc1ccc(c2n1nc(c2)C(F)(F)F)/C=C/c1c(Cl)cncc1Cl
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID341208
ChEMBL ID 2425769
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 11:08:07 (hh:mm:ss)

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