C19H16F3NO4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YGDW
FormulaC19H16F3NO4
IUPAC InChI Key
UCQSXFHFXRBIKX-MEDUHNTESA-N
IUPAC InChI
InChI=1S/C19H16F3NO4/c1-11-16(17(24)27-11)23-18(25)26-10-12-2-4-13(5-3-12)14-6-8-15(9-7-14)19(20,21)22/h2-9,11,16H,10H2,1H3,(H,23,25)/t11-,16+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(cc1)c1ccc(cc1)C(F)(F)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755018
ChEMBL ID 3354147
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 Time1:44:32 (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