N-Oleoyl-L-Serine | C21H39NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typelipid
Residue Name (RNME)FHTE
FormulaC21H39NO4
IUPAC InChI Key
MBDKGXAMSZIDKF-VJIACCKLSA-N
IUPAC InChI
InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,19,23H,2-8,11-18H2,1H3,(H,22,24)(H,25,26)/b10-9-/t19-/m0/s1
IUPAC Name
Common NameN-Oleoyl-L-Serine
Canonical SMILES (Daylight)
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)O)CO
Number of atoms65
Net Charge0
Forcefieldmultiple
Molecule ID250688
ChemSpider ID29341560
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 Time0:01:33 (hh:mm:ss)

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Calculated Solvation Free Energy

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