C16H12F3N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6EHF
FormulaC16H12F3N3O
IUPAC InChI Key
GIIFANNBWRNJOM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12F3N3O/c1-10-14(22-8-3-2-7-13(22)20-10)15(23)21-12-6-4-5-11(9-12)16(17,18)19/h2-9H,1H3,(H,21,23)
IUPAC Name
2-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[3,2-a]pyridine-3-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(C1=[C](=[N]=c2n1cccc2)C)Nc1cccc(c1)C(F)(F)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID344742
ChEMBL ID 3310317
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 6:26:18 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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