Molecule Type | heteromolecule |
Residue Name (RNME) | 09ET |
Formula | C57H87N9O4 |
IUPAC InChI Key | GGWCTMQCEINZQI-ITQUUROFSA-N |
IUPAC InChI | InChI=1S/C57H109N9O4/c1-58-29-33-62(45-58)24-13-5-9-17-37-67-54-22-21-49-41-53-51-43-56(69-39-19-11-7-15-26-64-35-31-60(3)47-64)55(68-38-18-10-6-14-25-63-34-30-59(2)46-63)42-50(51)23-28-66(53)44-52(49)57(54)70-40-20-12-8-16-27-65-36-32-61(4)48-65/h49-57H,5-48H2,1-4H3/t49-,50+,51+,52-,53-,54-,55-,56-,57-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN1CCN(C1)CCCCCCO[C@@H]1C[C@H]2[C@H](C[C@H]1OCCCCCCN1CCN(C1)C)CCN1[C@@H]2C[C@H]2CC[C@H]([C@@H]([C@@H]2C1)OCCCCCCN1CCN(C1)C)OCCCCCCN1CCN(C1)C |
Number of atoms | 157 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 872227 |
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 | 0:32:05 (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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