1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE | C44H84NO8P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ACUC
FormulaC44H84NO8P
IUPAC InChI Key
MWJBWPDYNFAJFV-NVKMUCNASA-N
IUPAC InChI
InChI=1S/C44H85NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3,(H,48,49)/b22-20-,23-21-/t42-/m1/s1
IUPAC Name
Common Name1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
Canonical SMILES (Daylight)
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)CO[P@](=O)(OCC[N](C)(C)C)O
Number of atoms138
Net Charge0
Forcefieldmultiple
Molecule ID1633464
ChemSpider ID8525772
PDB hetId PCW
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:

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 Time0:08:16 (hh:mm:ss)

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Calculated Solvation Free Energy

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