C23H19F3N5O2S2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XGJK
FormulaC23H19F3N5O2S2
IUPAC InChI Key
RRRSXUWYXREAGP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H22F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-9,11,19,31H,10,27H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N[C]1=[N]=CCC(=[N]=1)[C@H]1SC(=[N]=C1c1cccc(c1F)NS(=O)(=O)c1c(F)cccc1F)C(C)(C)C
Number of atoms54
Net Charge-1
Forcefieldmultiple
Molecule ID1249924
Clinial Phase (ChEMBL) 3
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 Time0:04:06 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.

Compare All Topologies (2)RMSD Matrix (2)

Previous Page Next Page

Similar compounds (1-5 of 5)

Molid > Formula  Iupac  Atoms  Charge  Curation 
31846 C23H20F3N5O2S2 - 55 0 ATB
479242 C23H20F3N5O2S2 - 55 0 ATB
573573 C23H20F3N5O2S2 - 55 0 ATB
573574 C23H19F3N5O2S2 - 54 -1 ATB
1230909 C23H20F3N5O2S2 - 55 0 ATB
Previous Page Next Page

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.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation