C21H17N3O4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U3FU
FormulaC21H17N3O4S
IUPAC InChI Key
HZPPXKHQSQRMEJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17N3O4S/c1-14-2-5-18(12-23-14)29(26,27)17-6-3-15(4-7-17)11-24-21(25)19-10-16-8-9-22-13-20(16)28-19/h2-10,12-13H,11H2,1H3,(H,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1cc2=CC=[N]=[CH]=c2o1)NCc1ccc(cc1)S(=O)(=O)C1=CC=[C](=[N]=C1)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960716
ChEMBL ID 3394728
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 Time2:02:26 (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