C72H146O19 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FW5I
FormulaC72H146O19
IUPAC InChI Key
HCCMTOOTXYZGEL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C72H146O19/c73-37-1-3-39-75-41-5-7-43-77-45-9-11-47-79-49-13-15-51-81-53-17-19-55-83-57-21-23-59-85-61-25-27-63-87-65-29-31-67-89-69-33-35-71-91-72-36-34-70-90-68-32-30-66-88-64-28-26-62-86-60-24-22-58-84-56-20-18-54-82-52-16-14-50-80-48-12-10-46-78-44-8-6-42-76-40-4-2-38-74/h73-74H,1-72H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCO
Number of atoms237
Net Charge0
Forcefieldmultiple
Molecule ID367144
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:58:08 (hh:mm:ss)

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