C20H20F6O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JKGX
FormulaC20H20F6O2
IUPAC InChI Key
SIFDRQOZDONWDL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H20F6O2/c1-4-17(2,3)15-11-13(7-10-16(15)28)18(19(21,22)23,20(24,25)26)12-5-8-14(27)9-6-12/h5-11,27-28H,4H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC(F)(F)C(c1ccc(O)cc1)(c1cc(c(cc1)O)C(C)(C)CC)C(F)(F)F
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID330953
Visibility Public
Molecule Tags

Force Field Parameters

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 Time17:49:38 (hh:mm:ss)

Other conformers for this molecule (1-1 of 1)

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

Calculated Solvation Free Energy

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