Molecule Type | heteromolecule |
Residue Name (RNME) | X5UD |
Formula | C40H77NO11P |
IUPAC InChI Key | NIMOZGPLFHCHLS-NQGCHLTMSA-N |
IUPAC InChI | InChI=1S/C40H78NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(42)32(31-51-53(49,50)52-40-38(47)36(45)35(44)37(46)39(40)48)41-34(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,35-40,42,44-48H,3-26,28,30-31H2,1-2H3,(H,41,43)(H,49,50)/b29-27-/t32-,33+,35-,36-,37+,38-,39-,40-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCC(=O)N[C@@H]([C@H](/C=C\CCCCCCCCCCCCC)O)CO[P@@](=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O |
Number of atoms | 130 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 698514 |
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 | 0:11:03 (hh:mm:ss) |
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