C96H130O65 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z8HD
FormulaC96H130O65
IUPAC InChI Key
FSQMDNBCMXVKBV-OTTIDQSBSA-N
IUPAC InChI
InChI=1S/C96H130O65/c97-17-49-81-82(147-33-130-49)50(131-34-146-81)18-116-67(101)3-4-68(102)118-21-53-85-86(151-37-134-53)54(135-38-150-85)22-120-71(105)7-8-72(106)122-25-57-89-90(155-41-138-57)58(139-42-154-89)26-124-75(109)11-12-76(110)126-29-61-93-94(159-45-142-61)62(143-46-158-93)30-128-79(113)15-16-80(114)129-32-64-96-95(160-48-145-64)63(144-47-161-96)31-127-78(112)14-13-77(111)125-28-60-92-91(156-44-141-60)59(140-43-157-92)27-123-74(108)10-9-73(107)121-24-56-88-87(152-40-137-56)55(136-39-153-88)23-119-70(104)6-5-69(103)117-20-52-84-83(148-36-133-52)51(132-35-149-84)19-115-66(100)2-1-65(98)99/h49-64,81-97H,1-48H2,(H,98,99)/t49-,50+,51-,52+,53+,54-,55+,56-,57-,58+,59-,60+,61+,62-,63+,64-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1OCO[C@H]2[C@@H]1OCO[C@H]2COC(=O)CCC(=O)OC[C@@H]1OCO[C@H]2[C@@H]1OCO[C@@H]2COC(=O)CCC(=O)OC[C@H]1OCO[C@H]2[C@@H]1OCO[C@H]2COC(=O)CCC(=O)OC[C@@H]1OCO[C@H]2[C@@H]1OCO[C@@H]2COC(=O)CCC(=O)OC[C@H]1OCO[C@H]2[C@@H]1OCO[C@H]2COC(=O)CCC(=O)OC[C@@H]1OCO[C@H]2[C@@H]1OCO[C@@H]2COC(=O)CCC(=O)OC[C@H]1OCO[C@H]2[C@@H]1OCO[C@H]2COC(=O)CCC(=O)OC[C@@H]1OCO[C@H]2[C@@H]1OCO[C@@H]2COC(=O)CCC(=O)O
Number of atoms291
Net Charge0
Forcefieldmultiple
Molecule ID31827
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 Time2:11:20 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation