Molecule Type | lipid |
Residue Name (RNME) | V7Q9 |
Formula | C77H135O14 |
IUPAC InChI Key | DWHJSUJBKMCGSR-IEMUGSMGSA-N |
IUPAC InChI | InChI=1S/C77H142O14/c78-71(79)54-40-26-7-3-1-5-19-33-47-66(48-34-21-9-14-28-42-56-73(82)83)63-68(51-37-23-11-16-30-44-58-75(86)87)61-62-69(52-38-24-12-17-31-45-59-76(88)89)65-70(53-39-25-13-18-32-46-60-77(90)91)64-67(50-36-22-10-15-29-43-57-74(84)85)49-35-20-6-2-4-8-27-41-55-72(80)81/h66-70H,1-65H2,(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/t66-,67+,68-,69-,70+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]C(=O)CCCCCCCC[C@H](C[C@@H](C[C@@H](CCCCCCCCC(=O)[O-])CCCCCCCCCCC(=O)[O-])CCCCCCCCC(=O)[O-])CC[C@@H](C[C@H](CCCCCCCCC(=O)[O-])CCCCCCCCCCC(=O)[O-])CCCCCCCCC(=O)[O-] |
Number of atoms | 226 |
Net Charge | -7 |
Forcefield | multiple |
Molecule ID | 23127 |
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 | 1:23:35 (hh:mm:ss) |
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