Molecule Type | lipid |
Residue Name (RNME) | 21D0 |
Formula | C51H99NO14P |
IUPAC InChI Key | UKZXVHPBYQLQJQ-QSCHNALKSA-N |
IUPAC InChI | InChI=1S/C51H100NO14P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-49(53)63-46-48(66-50(54)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)47-65-67(56,57)64-37-36-52-51(55)62-45-44-61-43-42-60-41-40-59-39-38-58-3/h48H,4-47H2,1-3H3,(H,52,55)(H,56,57)/t48-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=[O-])(OCCNC(=O)OCCOCCOCCOCCOC)O)COC(=O)CCCCCCCCCCCCCCCCC |
Number of atoms | 166 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 28990 |
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 | 1:30:24 (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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