C22H20N2O3S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8IYL
FormulaC22H20N2O3S
IUPAC InChI Key
OSROJZOPEAJDSV-HXUWFJFHSA-N
IUPAC InChI
InChI=1S/C22H20N2O3S/c25-21(12-16-6-2-1-3-7-16)24-18-9-4-10-19(13-18)28-20(14-22(26)27)17-8-5-11-23-15-17/h1-11,13,15,20H,12,14H2,(H,24,25)(H,26,27)/t20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Cc1ccccc1)Nc1cccc(c1)S[C@@H](C1=CC=[CH]=[N]=C1)CC(=O)O
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048757
ChEMBL ID 160827
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 Time3:24:24 (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