C17H19ClFN3O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DE8X
FormulaC17H19ClFN3O2
IUPAC InChI Key
YPMCZKDNIJPHBW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19ClFN3O2/c1-3-21-7-9-22(10-8-21)17(23)14-11(2)24-20-16(14)15-12(18)5-4-6-13(15)19/h4-6H,3,7-10H2,1-2H3
IUPAC Name
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
Common Name
Canonical SMILES (Daylight)
CCN1CCN(CC1)C(=O)c1c(C)onc1c1c(F)cccc1Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1735848
ChEMBL ID 1740926
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 Time2:10:01 (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