C13H13F3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S2SB
FormulaC13H13F3O2
IUPAC InChI Key
BAPNUDYDWLPSNA-RPTYSRGTSA-N
IUPAC InChI
InChI=1S/C13H13F3O2/c1-9(17)8-12(18)7-4-10-2-5-11(6-3-10)13(14,15)16/h2-7,12,18H,8H2,1H3/b7-4+/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H](CC(=O)C)/C=C/c1ccc(cc1)C(F)(F)F
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID176735
ChEMBL ID 299636
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) 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:

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 Time5 days, 4:01:05 (hh:mm:ss)

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Calculated Solvation Free Energy

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