C23H17F7O | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ANRK
FormulaC23H17F7O
IUPAC InChI Key
QXDAODVIURYQBR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H17F7O/c1-3-4-13-5-7-14(8-6-13)15-9-16(24)20(17(25)10-15)23(29,30)31-19-11-18(26)22(28)21(27)12(19)2/h5-11H,3-4H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCc1ccc(cc1)c1cc(F)c(c(c1)F)C(Oc1cc(F)c(c(c1C)F)F)(F)F
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID1769316
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time2:58:06 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use