C67H124O31 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZIIB
FormulaC67H124O31
IUPAC InChI Key
MZWDSFMGHNXYSJ-YZOPLESOSA-N
IUPAC InChI
InChI=1S/C67H124O31/c1-56(57(69)75-7)51-64(3,59(71)77-9)53-66(5,61(73)79-11)55-67(6,62(74)80-12)54-65(4,60(72)78-10)52-63(2,58(70)76-8)13-15-81-17-19-83-21-23-85-25-27-87-29-31-89-33-35-91-37-39-93-41-43-95-45-47-97-49-50-98-48-46-96-44-42-94-40-38-92-36-34-90-32-30-88-28-26-86-24-22-84-20-18-82-16-14-68/h56,68H,13-55H2,1-12H3/t56-,63-,64-,65-,66+,67+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[C@](C(=O)OC)(C[C@@](C)(C[C@](C[C@@](C)(C[C@](C[C@@H](C(=O)OC)C)(C(=O)OC)C)C(=O)OC)(C(=O)OC)C)C(=O)OC)C
Number of atoms222
Net Charge0
Forcefieldmultiple
Molecule ID330933
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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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) 1000 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.

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Data

Current Processing StateCompleted
Total Processing Time0:20:07 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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