C17H18ClN3O4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J9HN
FormulaC17H18ClN3O4S
IUPAC InChI Key
KPCDVYKLILPJBJ-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C17H18ClN3O4S/c1-9-7-15(23)16(10(2)17(9)18)12-8-13(21(20-12)26(19,24)25)11-5-3-4-6-14(11)22/h3-7,13,22-23H,8H2,1-2H3,(H2,19,24,25)/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1cc(C)c(c(c1C1=NN([C@H](C1)c1ccccc1O)S(=O)(=O)N)C)Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1827857
ChEMBL ID 3417173
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 Time14:02:03 (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