C20H24ClN2OS | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1JI7
FormulaC20H24ClN2OS
IUPAC InChI Key
STYNNFNXWZQWKN-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C20H24ClN2OS/c1-13(11-22(3)4)12-23-17-9-15(14(2)24)5-7-19(17)25-20-8-6-16(21)10-18(20)23/h5-10,13,22H,11-12H2,1-4H3/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH](C[C@H](CN1c2cc(Cl)ccc2Sc2c1cc(cc2)C(=O)C)C)C
Number of atoms49
Net Charge1
Forcefieldmultiple
Molecule ID2048768
ChEMBL ID 160234
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 Time4:38:03 (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