C47H88O19 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5HX8
FormulaC47H88O19
IUPAC InChI Key
CGEQMQGPHJPEHB-QVVDBHCQSA-N
IUPAC InChI
InChI=1S/C47H88O19/c1-49-2-3-50-4-5-51-6-7-52-8-9-53-10-11-54-12-13-55-14-15-56-16-17-57-18-19-58-20-21-59-22-23-60-24-25-61-26-27-62-28-29-63-30-31-64-32-33-65-34-35-66-46(48)42-47-39-43-36-44(40-47)38-45(37-43)41-47/h43-45H,2-42H2,1H3/t43-,44+,45-,47-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
Number of atoms154
Net Charge0
Forcefieldmultiple
Molecule ID568920
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:

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Data

Current Processing StateCompleted
Total Processing Time0:09:08 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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