Molecule Type | heteromolecule |
Residue Name (RNME) | Q1IT |
Formula | C46H72N6O16 |
IUPAC InChI Key | YUCHZKWTZIYIGT-SXXGTSRUSA-N |
IUPAC InChI | InChI=1S/C46H72N6O16/c1-2-59-21-14-34-40(46(58)65-27-20-52)39(45(57)64-26-19-51)33(68-34)13-12-32-38(44(56)63-25-18-50)37(43(55)62-24-17-49)31(67-32)11-10-30-36(42(54)61-23-16-48)35(41(53)60-22-15-47)29(66-30)9-8-28-6-4-3-5-7-28/h3-14,21,29-40H,2,15-20,22-27H2,1,47-52H3/b9-8+,11-10+,13-12-,21-14+/t29-,30+,31-,32+,33-,34+,35-,36+,37-,38+,39-,40+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCO/C=C/[C@H]1O[C@H]([C@@H]([C@@H]1C(=O)OCC[NH3+])C(=O)OCC[NH3+])/C=C\[C@H]1O[CH-]([C@@H]([C@@H]1C(=O)OCC[NH3+])C(=O)OCC[NH3+])/[CH-]=C\[C@H]1O[C@H]([C@@H]([C@@H]1C(=O)OCC[NH3+])C(=O)OCC[NH3+])/C=C/c1ccccc1 |
Number of atoms | 140 |
Net Charge | 6 |
Forcefield | multiple |
Molecule ID | 275382 |
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 | 0:39:11 (hh:mm:ss) |
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