C92H118N4O24S4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RWDQ
FormulaC92H118N4O24S4
IUPAC InChI Key
JXIIIRQKHLLWLY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C92H118N4O24S4/c97-89(93-18-26-101-34-42-109-50-58-117-59-51-110-43-35-102-27-19-93)78-66-82(121-70-78)72-6-12-75(13-7-72)87-80(91(99)95-22-30-105-38-46-113-54-62-119-63-55-114-47-39-106-31-23-95)68-84(123-87)74-10-16-77(17-11-74)88-81(92(100)96-24-32-107-40-48-115-56-64-120-65-57-116-49-41-108-33-25-96)69-85(124-88)73-8-14-76(15-9-73)86-79(67-83(122-86)71-4-2-1-3-5-71)90(98)94-20-28-103-36-44-111-52-60-118-61-53-112-45-37-104-29-21-94/h1-17,66-70H,18-65H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1csc(c1)c1ccc(cc1)c1sc(cc1C(=O)N1CCOCCOCCOCCOCCOCC1)c1ccc(cc1)c1sc(cc1C(=O)N1CCOCCOCCOCCOCCOCC1)c1ccc(cc1)c1sc(cc1C(=O)N1CCOCCOCCOCCOCCOCC1)c1ccccc1)N1CCOCCOCCOCCOCCOCC1
Number of atoms242
Net Charge0
Forcefieldmultiple
Molecule ID26936
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 Time4:39:31 (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