Molecule Type | heteromolecule |
Residue Name (RNME) | F2RO |
Formula | C53H105N2O6P |
IUPAC InChI Key | IXECUNUYEBHVEL-WQWHWCHESA-N |
IUPAC InChI | InChI=1S/C53H106N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-47-53(57)54-51(50-61-62(58,59)60-49-48-55(3,4)5)52(56)46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h20,22,44,46,51-52,56H,6-19,21,23-43,45,47-50H2,1-5H3,(H,54,57)(H,58,59)/b22-20+,46-44+/t51-,52+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P@](=O)(O)OCC[N](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC |
Number of atoms | 167 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 598126 |
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 | 0:29:13 (hh:mm:ss) |
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