| Molecule Type | heteromolecule |
| Residue Name (RNME) | DXX1 |
| Formula | C40H62N20O21 |
| IUPAC InChI Key | WBZOLUKHUKQBOQ-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C40H62N20O21/c41-1-21(61)42-2-22(62)43-3-23(63)44-4-24(64)45-5-25(65)46-6-26(66)47-7-27(67)48-8-28(68)49-9-29(69)50-10-30(70)51-11-31(71)52-12-32(72)53-13-33(73)54-14-34(74)55-15-35(75)56-16-36(76)57-17-37(77)58-18-38(78)59-19-39(79)60-20-40(80)81/h1-20,41H2,(H,42,61)(H,43,62)(H,44,63)(H,45,64)(H,46,65)(H,47,66)(H,48,67)(H,49,68)(H,50,69)(H,51,70)(H,52,71)(H,53,72)(H,54,73)(H,55,74)(H,56,75)(H,57,76)(H,58,77)(H,59,78)(H,60,79)(H,80,81) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O |
| Number of atoms | 143 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 364917 |
| 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 | 1:18:30 (hh:mm:ss) |
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