C16H13F3N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)E6LB
FormulaC16H13F3N2O2
IUPAC InChI Key
BITPSECZXOEBQW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13F3N2O2/c1-22-10-4-5-11(14(8-10)23-2)15-20-12-6-3-9(16(17,18)19)7-13(12)21-15/h3-8,20H,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(OC)ccc1C1=[N]=[C]2=CC(=CC=C2N1)C(F)(F)F
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371159
ChEMBL ID 1091651
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) 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, 11:06:06 (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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