| Molecule Type | heteromolecule |
| Residue Name (RNME) | 6UDG |
| Formula | C44H79N11O11 |
| IUPAC InChI Key | DMMVPZKILGWNJR-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C44H79N11O11/c1-34(56)45(12)14-16-47(36(3)58)18-20-49(38(5)60)22-24-51(40(7)62)26-28-53(42(9)64)30-32-55(44(11)66)33-31-54(43(10)65)29-27-52(41(8)63)25-23-50(39(6)61)21-19-48(37(4)59)17-15-46(13)35(2)57/h14-33H2,1-13H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CN(C(=O)C)CCN(C(=O)C)CCN(C(=O)C)CCN(C(=O)C)CCN(C(=O)C)CCN(C(=O)C)CCN(C(=O)C)CCN(C(=O)C)CCN(C(=O)C)CCN(C(=O)C)CCN(C(=O)C)C |
| Number of atoms | 145 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 355824 |
| 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 | 0:32:08 (hh:mm:ss) |
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