C19H11F2N5O2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NR6Z
FormulaC19H11F2N5O2S
IUPAC InChI Key
XNOAFNDUDLWGPR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H13F2N5O2S/c20-15-6-7-16(26-29(27,28)17-3-1-2-8-22-17)18(21)14(15)5-4-12-9-13-11-24-25-19(13)23-10-12/h1-2,6-12,25-26H,3H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[nH]1c2=[N]=C[C@H](C=c2cn1)C#Cc1c(F)ccc(c1F)NS(=O)(=O)C1=[N]=CC=CC1
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1220156
ChEMBL ID 3582386
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 Time5:19:13 (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