C18H19F3N2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P4SI
FormulaC18H19F3N2S
IUPAC InChI Key
CURFELRMJIZYRA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19F3N2S/c19-18(20,21)13-5-3-4-12(10-13)17-22-15-8-9-23(11-16(15)24-17)14-6-1-2-7-14/h3-5,10,14H,1-2,6-9,11H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC(c1cccc(c1)C1=[N]=[C]2=C(S1)CN(CC2)C1CCCC1)(F)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713797
ChEMBL ID 577417
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 Time2:02:40 (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