C15H16F3N5O2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BJ53
FormulaC15H16F3N5O2S
IUPAC InChI Key
ITEQLMDGFTWZFJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H16F3N5O2S/c1-9-6-12(15(16,17)18)22-23(9)8-13(24)20-21-14(26)19-10-4-3-5-11(7-10)25-2/h3-7H,8H2,1-2H3,(H,20,24)(H2,19,21,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1)N/C(=N\NC(=O)Cn1nc(cc1C)C(F)(F)F)/S
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572485
ChEMBL ID 1307765
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 Time2:46:05 (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