C51H99NO14P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typelipid
Residue Name (RNME)21D0
FormulaC51H99NO14P
IUPAC InChI Key
UKZXVHPBYQLQJQ-QSCHNALKSA-N
IUPAC InChI
InChI=1S/C51H100NO14P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-49(53)63-46-48(66-50(54)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)47-65-67(56,57)64-37-36-52-51(55)62-45-44-61-43-42-60-41-40-59-39-38-58-3/h48H,4-47H2,1-3H3,(H,52,55)(H,56,57)/t48-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=[O-])(OCCNC(=O)OCCOCCOCCOCCOC)O)COC(=O)CCCCCCCCCCCCCCCCC
Number of atoms166
Net Charge-1
Forcefieldmultiple
Molecule ID28990
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 Time1:30:24 (hh:mm:ss)

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Calculated Solvation Free Energy

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