C96H140N6O24S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ESPG
FormulaC96H140N6O24S
IUPAC InChI Key
VDRLIPNNCPYIGU-KUMNLLTBSA-N
IUPAC InChI
InChI=1S/C96H140N6O24S/c1-8-9-47-99-48-10-11-49-100-50-12-13-51-101(53-41-90(111)123-66-78(105)60-117-84-31-19-72(20-32-84)94(2,3)70-15-27-82(28-16-70)115-58-76(103)64-121-88(109)39-45-97)54-42-91(112)124-67-79(106)61-118-85-33-21-74(22-34-85)96(6,7)75-25-37-87(38-26-75)120-63-81(108)69-126-93(114)44-56-102(52-14-57-127)55-43-92(113)125-68-80(107)62-119-86-35-23-73(24-36-86)95(4,5)71-17-29-83(30-18-71)116-59-77(104)65-122-89(110)40-46-98/h15-38,76-81,99-100,103-108,127H,8-14,39-69,97-98H2,1-7H3/t76-,77-,78+,79-,80+,81-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCNCCCCNCCCCN(CCC(=O)OC[C@H](COc1ccc(cc1)C(c1ccc(cc1)OC[C@H](COC(=O)CCN)O)(C)C)O)CCC(=O)OC[C@@H](COc1ccc(cc1)C(c1ccc(cc1)OC[C@H](COC(=O)CCN(CCC(=O)OC[C@H](COc1ccc(cc1)C(c1ccc(cc1)OC[C@H](COC(=O)CCN)O)(C)C)O)CCCS)O)(C)C)O
Number of atoms267
Net Charge0
Forcefieldmultiple
Molecule ID1801080
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 Time0:26:04 (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