C90H182O46 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BQQJ
FormulaC90H182O46
IUPAC InChI Key
XLSBDMYJFSZATI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C90H182O46/c91-1-3-93-5-7-95-9-11-97-13-15-99-17-19-101-21-23-103-25-27-105-29-31-107-33-35-109-37-39-111-41-43-113-45-47-115-49-51-117-53-55-119-57-59-121-61-63-123-65-67-125-69-71-127-73-75-129-77-79-131-81-83-133-85-87-135-89-90-136-88-86-134-84-82-132-80-78-130-76-74-128-72-70-126-68-66-124-64-62-122-60-58-120-56-54-118-52-50-116-48-46-114-44-42-112-40-38-110-36-34-108-32-30-106-28-26-104-24-22-102-20-18-100-16-14-98-12-10-96-8-6-94-4-2-92/h91-92H,1-90H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Number of atoms318
Net Charge0
Forcefieldmultiple
Molecule ID20741
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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Fragment-Based Charges

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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) 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.
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Data

Current Processing StateCompleted
Total Processing Time3 days, 12:11:14 (hh:mm:ss)

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