C18H18F3NO4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QU03
FormulaC18H18F3NO4
IUPAC InChI Key
VEVLWBWNNDAKAV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18F3NO4/c1-24-14-7-11(8-15(25-2)17(14)26-3)9-16(23)22-13-6-4-5-12(10-13)18(19,20)21/h4-8,10H,9H2,1-3H3,(H,22,23)
IUPAC Name
N-[3-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
Common Name
Canonical SMILES (Daylight)
COc1cc(CC(=O)Nc2cccc(c2)C(F)(F)F)cc(c1OC)OC
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801127
ChEMBL ID 1510635
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 Time2:12:05 (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