C42H80O10P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typelipid
Residue Name (RNME)80SM
FormulaC42H80O10P
IUPAC InChI Key
NHYFDZDUVCOTFP-YNKPRYMNSA-N
IUPAC InChI
InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,39-40,43-44H,3-21,23,25-38H2,1-2H3,(H,47,48)/b24-22-/t39-,40-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=C\CCCCCCCCCC)CO[P@@](=O)(OC[C@@H](CO)O)O
Number of atoms133
Net Charge-1
Forcefieldmultiple
Molecule ID299093
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 Time15 days, 10:55:20 (hh:mm:ss)

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Calculated Solvation Free Energy

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