Molecule Type | lipid |
Residue Name (RNME) | GLOM |
Formula | C36H76N3O3 |
IUPAC InChI Key | QZSMJYQEQOIRHF-PGUFJCEWSA-N |
IUPAC InChI | InChI=1S/C36H76N3O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-41-34-35(33-38-36(40)37-29-30-39(3)4)42-32-28-26-24-22-20-18-16-14-12-10-8-6-2/h35,39H,5-34H2,1-4H3,(H2,37,38,40)/t35-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCOC[C@@H](CNC(=O)NCC[NH+](C)C)OCCCCCCCCCCCCCC |
Number of atoms | 118 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 304133 |
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 | 2:36:03 (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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