C59H108O27 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QSI6
FormulaC59H108O27
IUPAC InChI Key
SONOSGBNCSXRQR-AWQGRWFQSA-N
IUPAC InChI
InChI=1S/C59H108O27/c1-48(49(61)67-7)43-56(3,51(63)69-9)45-58(5,53(65)71-11)47-59(6,54(66)72-12)46-57(4,52(64)70-10)44-55(2,50(62)68-8)13-15-73-17-19-75-21-23-77-25-27-79-29-31-81-33-35-83-37-39-85-41-42-86-40-38-84-36-34-82-32-30-80-28-26-78-24-22-76-20-18-74-16-14-60/h48,60H,13-47H2,1-12H3/t48-,55-,56-,57-,58+,59+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[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 atoms194
Net Charge0
Forcefieldmultiple
Molecule ID330930
Visibility Public
Molecule Tags

Force Field Parameters

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:

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Data

Current Processing StateCompleted
Total Processing Time0:13:46 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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Calculated Solvation Free Energy

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