Molecule Type | heteromolecule |
Residue Name (RNME) | _UJ4 |
Formula | C57H74O28 |
IUPAC InChI Key | QISNVHBNSGZVLQ-OHZKMODHSA-N |
IUPAC InChI | InChI=1S/C57H88O28/c1-44(2,30(58)59)17-46(5,32(62)63)19-48(7,34(66)67)21-50(9,36(70)71)23-52(11,38(74)75)25-54(13,40(78)79)27-56(15,42(82)83)29-57(16,43(84)85)28-55(14,41(80)81)26-53(12,39(76)77)24-51(10,37(72)73)22-49(8,35(68)69)20-47(6,33(64)65)18-45(3,4)31(60)61/h17-29H2,1-16H3,(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)/t46-,47+,48-,49-,50+,51+,52-,53-,54+,55+,56-,57-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@@](C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)C)C)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)C)C)C)C |
Number of atoms | 159 |
Net Charge | -14 |
Forcefield | multiple |
Molecule ID | 16240 |
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 | 1:08:14 (hh:mm:ss) |
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