Molecule Type | heteromolecule |
Residue Name (RNME) | MT2R |
Formula | C30H38N2O47S7 |
IUPAC InChI Key | SMVBVRIYTMRFFQ-QIONQMDISA-N |
IUPAC InChI | InChI=1S/C30H52N2O47S7/c33-4-1-5(23(38)39)68-29(14(4)77-84(57,58)59)72-15-6(2-66-82(51,52)53)69-28(8(10(15)34)31-80(45,46)47)75-18-13(37)20(79-86(63,64)65)30(76-22(18)25(42)43)73-16-7(3-67-83(54,55)56)70-27(9(11(16)35)32-81(48,49)50)74-17-12(36)19(78-85(60,61)62)26(44)71-21(17)24(40)41/h4-22,26-37,44-50H,1-3H2,(H,38,39)(H,40,41)(H,42,43)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18-,19+,20+,21+,22+,26+,27+,28+,29-,30+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@@H]1O[C@@H](O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2O)NS(O)(O)O)O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)OS(=O)(=O)O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1NS(O)(O)O)O)O[C@@H]1O[C@H](C[C@@H]([C@H]1OS(=O)(=O)O)O)C(=O)O)O)OS(=O)(=O)O |
Number of atoms | 124 |
Net Charge | -10 |
Forcefield | multiple |
Molecule ID | 475102 |
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 | 0:23:10 (hh:mm:ss) |
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