Molecule Type | heteromolecule |
Residue Name (RNME) | UGIC |
Formula | C42H62N3O34 |
IUPAC InChI Key | LFAUBHLTGUFQPC-MOKUSGSLSA-N |
IUPAC InChI | InChI=1S/C42H65N3O34/c1-7(49)43-13-26(16(52)10(4-46)69-37(13)68)72-41-24(60)21(57)29(32(78-41)35(64)65)75-39-15(45-9(3)51)28(18(54)12(6-48)71-39)74-42-25(61)22(58)30(33(79-42)36(66)67)76-38-14(44-8(2)50)27(17(53)11(5-47)70-38)73-40-23(59)19(55)20(56)31(77-40)34(62)63/h10-33,37-42,46-48,52-61,68H,4-6H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,62,63)(H,64,65)(H,66,67)/t10-,11-,12-,13+,14+,15+,16-,17+,18+,19+,20-,21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,37+,38-,39-,40-,41-,42+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](NC(=O)C)[C@@H](O)O[C@@H]([C@H]2O)CO)C(=O)[O-])[C@H]([C@H]([C@H]1O)O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1NC(=O)C)O[C@@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@@H]1O)O)O)O)NC(=O)C |
Number of atoms | 141 |
Net Charge | -3 |
Forcefield | multiple |
Molecule ID | 248447 |
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 | 0:23:08 (hh:mm:ss) |
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