C63H116O20 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IF1H
FormulaC63H116O20
IUPAC InChI Key
IKWXSXHKBXZBBE-SSWBFKHJSA-N
IUPAC InChI
InChI=1S/C63H116O20/c1-13-19-27-78-53(65)52(7)47-60(9,55(67)80-29-21-15-3)49-62(11,57(69)82-31-23-17-5)51-63(12,58(70)83-32-24-18-6)50-61(10,56(68)81-30-22-16-4)48-59(8,54(66)79-28-20-14-2)25-33-71-35-37-73-39-41-75-43-45-77-46-44-76-42-40-74-38-36-72-34-26-64/h52,64H,13-51H2,1-12H3/t52-,59-,60-,61-,62+,63+/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)(CCOCCOCCOCCOCCOCCOCCOCCO)C
Number of atoms199
Net Charge0
Forcefieldmultiple
Molecule ID330937
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 Time0:26:04 (hh:mm:ss)

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