Molecule Type | heteromolecule |
Residue Name (RNME) | NTO |
Formula | C31H43N3O49S8 |
IUPAC InChI Key | ATLHPUQQRSQGQE-ABRZTLGGSA-N |
IUPAC InChI | InChI=1S/C31H59N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40,45-53H,2-4H2,1H3,(H,41,42)(H,43,44)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO[C@H]1O[C@H](CO[S@](=O)(=[O-])O)[C@H]([C@@H]([C@H]1NS(O)(O)[O-])O)O[C@@H]1O[C@@H](C(=[O-])O)[C@H]([C@@H]([C@H]1O[S@](=O)(=[O-])O)O)O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NS(O)(O)[O-])O[S@](=O)(=[O-])O)O[C@@H]1O[C@H](C(=[O-])O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO[S@](=O)(=[O-])O)[C@H]([C@@H]([C@H]1NS(O)(O)[O-])O)O |
Number of atoms | 134 |
Net Charge | -10 |
Forcefield | multiple |
Molecule ID | 12110 |
PDB hetId | NTO |
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 | 2:23:31 (hh:mm:ss) |
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