C19H12F3N | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4E07
FormulaC19H12F3N
IUPAC InChI Key
PDSJGMJNENPXCK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H12F3N/c20-19(21,22)13-9-11-14(12-10-13)23-17-7-3-1-5-15(17)16-6-2-4-8-18(16)23/h1-12H
IUPAC Name
9-[4-(trifluoromethyl)phenyl]carbazole
Common Name
Canonical SMILES (Daylight)
FC(c1ccc(cc1)n1c2ccccc2c2c1cccc2)(F)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID341178
ChEMBL ID 2425170
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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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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 16:56:23 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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