C23H18ClFN3O | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9ZQN
FormulaC23H18ClFN3O
IUPAC InChI Key
IKXDWTSDHGPDGT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H19ClFN3O/c24-18-4-7-22-21(13-18)17(3-8-23(29)27-20-9-11-26-12-10-20)15-28(22)14-16-1-5-19(25)6-2-16/h1-2,4-7,9-13,15H,3,8,14H2,(H,26,27,29)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccncc1)CCc1cn(c2c1cc(Cl)cc2)Cc1ccc(cc1)F
Number of atoms47
Net Charge-1
Forcefieldmultiple
Molecule ID2048733
ChEMBL ID 160964
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 Time3:52:26 (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