3-[2-(2-Chloro-6-fluorophenoxy)-6-fluorophenoxy]azetidine | C15H12ClF2NO2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LNMZ
FormulaC15H12ClF2NO2
IUPAC InChI Key
CUHDMEXRHJPGHR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H12ClF2NO2/c16-10-3-1-4-11(17)14(10)21-13-6-2-5-12(18)15(13)20-9-7-19-8-9/h1-6,9,19H,7-8H2
IUPAC Name
Common Name3-[2-(2-Chloro-6-fluorophenoxy)-6-fluorophenoxy]azetidine
Canonical SMILES (Daylight)
Fc1cccc(c1OC1CNC1)Oc1c(F)cccc1Cl
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249584
ChemSpider ID26377198
ChEMBL ID 1645600
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 day, 3:29:49 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation