Molecule Type | heteromolecule |
Residue Name (RNME) | JZ67 |
Formula | C36H62N8O18 |
IUPAC InChI Key | YADGCWPOURDVIC-NUDJMGSPSA-N |
IUPAC InChI | InChI=1S/C36H62N8O18/c1-14(30(52)43-20(9-10-23(38)49)33(55)44-19(8-6-7-11-37)32(54)40-15(2)34(56)57)39-31(53)16(3)59-29-25(42-18(5)48)35(58)60-22(13-46)28(29)62-36-24(41-17(4)47)27(51)26(50)21(12-45)61-36/h14-16,19-22,24-29,35-36,45-46,50-51,58H,6-13,37H2,1-5H3,(H2,38,49)(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,52)(H,44,55)(H,56,57)/t14-,15-,16-,19-,20-,21-,22+,24-,25+,26-,27-,28+,29+,35+,36+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCCC[C@H](C(=O)N[C@@H](C(=O)O)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](O[C@H]1[C@H](NC(=O)C)[C@@H](O)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)C)C)CCC(=O)N |
Number of atoms | 124 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 336074 |
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 | 0:21:58 (hh:mm:ss) |
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