Molecule Type | lipid |
Residue Name (RNME) | 80SM |
Formula | C42H80O10P |
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 atoms | 133 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 299093 |
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 | 15 days, 10:55:20 (hh:mm:ss) |
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