C44H80O13 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typelipid
Residue Name (RNME)P5IP
FormulaC44H80O13
IUPAC InChI Key
ZXVUDTYVWNJKPH-OWSMBORDSA-N
IUPAC InChI
InChI=1S/C44H80O13/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-30-40(51)57-43-42(56-39(50)29-27-25-23-21-19-16-14-12-10-8-6-2)41(54-35(4)47)38(33-52-34(3)46)55-44(43)53-32-37(49)36(48)31-45/h36-38,41-45,48-49H,5-33H2,1-4H3/t36-,37-,38-,41-,42-,43-,44-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC[C@@H]([C@H](CO)O)O)O[C@H]([C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCC)OC(=O)C)COC(=O)C
Number of atoms137
Net Charge0
Forcefieldmultiple
Molecule ID24304
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 Time0:39:19 (hh:mm:ss)

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Calculated Solvation Free Energy

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