Molecule Type | lipid |
Residue Name (RNME) | MMI1 |
Formula | C74H141O17P2 |
IUPAC InChI Key | UMQZIGIGBNTSAA-YLCABGNASA-N |
IUPAC InChI | InChI=1S/C74H142O17P2/c1-5-9-13-17-21-25-29-33-34-37-40-43-47-51-55-59-72(77)85-65-70(91-74(79)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3)67-89-93(82,83)87-63-68(75)62-86-92(80,81)88-66-69(90-73(78)60-56-52-48-44-38-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-39-35-30-26-22-18-14-10-6-2/h27,31,68-70,75H,5-26,28-30,32-67H2,1-4H3,(H,80,81)(H,82,83)/b31-27-/t68-,69-,70-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)CO[P@-](=[O+])(OC[C@H](CO[P@](=O)(OC[C@@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)O)O)[O-] |
Number of atoms | 234 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 298883 |
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 | 1:32:15 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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