C30H38N2O6S2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)31SD
FormulaC30H38N2O6S2
IUPAC InChI Key
VEXZJKBHSKWCJW-LITSAYRRSA-N
IUPAC InChI
InChI=1S/C30H38N2O6S2/c1-21(2)19-32(40(37,38)25-13-11-24(39-3)12-14-25)20-29(35)26(17-22-7-5-4-6-8-22)31-30(36)16-10-23-9-15-27(33)28(34)18-23/h4-9,11-15,18,21,26,29,33-35H,10,16-17,19-20H2,1-3H3,(H,31,36)/t26-,29+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CSc1ccc(cc1)[S+2](=[O-])(=[O-])N(C[C@H]([C@H](Cc1ccccc1)NC(=O)CCc1ccc(c(c1)O)O)O)CC(C)C
Number of atoms78
Net Charge0
Forcefieldmultiple
Molecule ID714594
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 Time0:08:06 (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