C20H18ClN5OS | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KI5J
FormulaC20H18ClN5OS
IUPAC InChI Key
BKBGNUWKZRRXSY-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C20H18ClN5OS/c1-28-20-24-18(23-14-8-5-9-15(27)10-14)16-11-22-26(19(16)25-20)12-17(21)13-6-3-2-4-7-13/h2-11,17,23,27H,12H2,1H3/t17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CS[C]1=[N]=[C](=c2c(=[N]=1)n(nc2)C[C@@H](c1ccccc1)Cl)Nc1cccc(c1)O
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960693
ChEMBL ID 3394083
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 Time2:43:05 (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