Molecule Type | heteromolecule |
Residue Name (RNME) | 4O3S |
Formula | C55H107N5O6 |
IUPAC InChI Key | XHOGXSSHYOVRKI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C55H107N5O6/c56-46-36-26-16-6-1-11-21-31-41-51(61)57-47-37-27-17-7-2-12-22-32-42-52(62)58-48-38-28-18-8-3-13-23-33-43-53(63)59-49-39-29-19-9-4-14-24-34-44-54(64)60-50-40-30-20-10-5-15-25-35-45-55(65)66/h1-50,56H2,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H,65,66) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)O |
Number of atoms | 173 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 364922 |
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 | 0:09:04 (hh:mm:ss) |
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