Molecule Type | lipid |
Residue Name (RNME) | UR9O |
Formula | C39H76NO8P |
IUPAC InChI Key | PKSGJEAAWGZKNV-QGBSNROPSA-N |
IUPAC InChI | InChI=1S/C39H77NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,37H,3-19,21,23-36H2,1-2,40H3,(H,43,44)/b22-20-/t37-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=C\CCCCCCCCCC)CO[P@@](=O)(OCC[NH3])O |
Number of atoms | 125 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 299095 |
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 | 0:12:06 (hh:mm:ss) |
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