Molecule Type | lipid |
Residue Name (RNME) | Q7CC |
Formula | C71H135O17P2 |
IUPAC InChI Key | MSEGFFYOTNJUJS-YEMFQVTOSA-N |
IUPAC InChI | InChI=1S/C71H136O17P2/c1-5-9-13-17-21-25-29-32-36-40-44-48-52-56-69(74)82-62-67(88-71(76)58-54-50-46-42-38-34-31-27-23-19-15-11-7-3)64-86-90(79,80)84-60-65(72)59-83-89(77,78)85-63-66(61-81-68(73)55-51-47-43-39-35-28-24-20-16-12-8-4)87-70(75)57-53-49-45-41-37-33-30-26-22-18-14-10-6-2/h34,38,65-67,72H,5-33,35-37,39-64H2,1-4H3,(H,77,78)(H,79,80)/b38-34-/t65-,66+,67+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCC/C=C\CCCCCC(=O)O[C@H](CO[P@@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)[O-])O)O)COC(=O)CCCCCCCCCCCCCCC |
Number of atoms | 225 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 299177 |
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 | 2:07:13 (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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