C77H144O27 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UH5B
FormulaC77H144O27
IUPAC InChI Key
IQAARQLEYFCLJV-BPJGODHISA-N
IUPAC InChI
InChI=1S/C77H144O27/c1-13-19-27-99-67(79)66(7)61-74(9,69(81)101-29-21-15-3)63-76(11,71(83)103-31-23-17-5)65-77(12,72(84)104-32-24-18-6)64-75(10,70(82)102-30-22-16-4)62-73(8,68(80)100-28-20-14-2)25-33-85-35-37-87-39-41-89-43-45-91-47-49-93-51-53-95-55-57-97-59-60-98-58-56-96-54-52-94-50-48-92-46-44-90-42-40-88-38-36-86-34-26-78/h66,78H,13-65H2,1-12H3/t66-,73-,74-,75-,76+,77+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCOC(=O)[C@](C[C@](C(=O)OCCCC)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCCCC)(C[C@@](C(=O)OCCCC)(C[C@@H](C(=O)OCCCC)C)C)C)C)C)(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)C
Number of atoms248
Net Charge0
Forcefieldmultiple
Molecule ID330936
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:

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 Time0:50:11 (hh:mm:ss)

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