Molecule Type | lipid |
Residue Name (RNME) | N5UF |
Formula | C26H51NO3 |
IUPAC InChI Key | APDLCSPGWPLYEQ-WRBRXSDHSA-N |
IUPAC InChI | InChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h19,21,24-25,28-29H,3-18,20,22-23H2,1-2H3,(H,27,30)/b21-19+/t24-,25+/m0/s1 |
IUPAC Name | N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octanamide N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octanamide |
Common Name | N-[(2S,3R,4E)-1,3-Dihydroxy-4-octadecen-2-yl]octanamide |
Canonical SMILES (Daylight) | CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCC)CO)O |
Number of atoms | 81 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1086795 |
ChemSpider ID | 4642921 |
ChEMBL ID | 444463 |
PDB hetId | SPL |
Visibility | Public |
Molecule Tags |
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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. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 5:57:08 (hh:mm:ss) |
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