C17H13F3N4O5S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IJ05
FormulaC17H13F3N4O5S
IUPAC InChI Key
AVMLSJAKRGDXBY-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C17H14F3N4O5S/c18-17(19,20)29-12-3-1-10(2-4-12)15-21-11(9-30-15)7-27-13-5-23-6-14(24(25)26)22-16(23)28-8-13/h1-4,6,9,13H,5,7-8H2,(H,25,26)/t13-/m0/s1
IUPAC Name
(6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
Common Name
Canonical SMILES (Daylight)
[O-][N+](=O)[C]1=CN2C(=[N]=1)OC[C@H](C2)OC[C]1=CSC(=[N]=1)c1ccc(cc1)OC(F)(F)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713615
ChEMBL ID 566222
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 Time4:00:05 (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