C94H189NO47 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WYQV
FormulaC94H189NO47
IUPAC InChI Key
ZANDSNKQHFKMRE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C94H189NO47/c1-3-95-94(96)142-93-92-141-91-90-140-89-88-139-87-86-138-85-84-137-83-82-136-81-80-135-79-78-134-77-76-133-75-74-132-73-72-131-71-70-130-69-68-129-67-66-128-65-64-127-63-62-126-61-60-125-59-58-124-57-56-123-55-54-122-53-52-121-51-50-120-49-48-119-47-46-118-45-44-117-43-42-116-41-40-115-39-38-114-37-36-113-35-34-112-33-32-111-31-30-110-29-28-109-27-26-108-25-24-107-23-22-106-21-20-105-19-18-104-17-16-103-15-14-102-13-12-101-11-10-100-9-8-99-7-6-98-5-4-97-2/h3-93H2,1-2H3,(H,95,96)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)NCC
Number of atoms331
Net Charge0
Forcefieldmultiple
Molecule ID355793
Visibility Public
Molecule Tags

Format

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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:

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Data

Current Processing StateCompleted
Total Processing Time1:38:12 (hh:mm:ss)

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