C15H12F3N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4PJ7
FormulaC15H12F3N3O2
IUPAC InChI Key
PCHJMMCRUACMBB-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C15H12F3N3O2/c1-23-13-3-2-10(14(22)9-4-6-19-7-5-9)11-8-12(15(16,17)18)20-21(11)13/h2-8,14,22H,1H3/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(c2n1nc(c2)C(F)(F)F)[C@@H](C1=CC=[N]=[CH]=C1)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID341211
ChEMBL ID 2425773
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, 20:40:39 (hh:mm:ss)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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