Molecule Type | heteromolecule |
Residue Name (RNME) | P9LJ |
Formula | C56H78N2O2 |
IUPAC InChI Key | DQAXDMYWRWSCRC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C56H78N2O2/c1-5-7-9-11-13-15-17-19-21-23-39-55(59)57(3,45-49-35-29-33-47-31-25-27-37-53(47)49)51-41-43-52(44-42-51)58(4,46-50-36-30-34-48-32-26-28-38-54(48)50)56(60)40-24-22-20-18-16-14-12-10-8-6-2/h25-38,41-44H,5-24,39-40,45-46H2,1-4H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCC(=O)[N](c1ccc(cc1)[N](C(=O)CCCCCCCCCCCC)(Cc1cccc2c1cccc2)C)(Cc1cccc2c1cccc2)C |
Number of atoms | 138 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 1156711 |
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 | 0:10:10 (hh:mm:ss) |
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