C32H63NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typelipid
Residue Name (RNME)DM7G
FormulaC32H63NO3
IUPAC InChI Key
PIVKMDKERPTVGC-JHRQRACZSA-N
IUPAC InChI
InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-32(36)33-30(29-34)31(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1
IUPAC Name
N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]hexadecanamide
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCC)O)CO
Number of atoms99
Net Charge0
Forcefieldmultiple
Molecule ID458990
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 Time0:09:16 (hh:mm:ss)

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Calculated Solvation Free Energy

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