Molecule Type | heteromolecule |
Residue Name (RNME) | W1JI |
Formula | C37H52O66S12 |
IUPAC InChI Key | QXEUYPJIVGBFGP-DOHJWBMVSA-N |
IUPAC InChI | InChI=1S/C37H64O66S12/c38-3-10-23(94-106(51,52)53)17(40)24(95-107(54,55)56)12(87-10)5-83-35-30(101-113(72,73)74)19(42)26(97-109(60,61)62)14(89-35)7-85-37-32(103-115(78,79)80)21(44)27(98-110(63,64)65)15(91-37)8-86-36-31(102-114(75,76)77)20(43)25(96-108(57,58)59)13(90-36)6-84-34-29(100-112(69,70)71)18(41)22(93-105(48,49)50)9(88-34)1-2-81-33-28(99-111(66,67)68)16(39)11(4-82-33)92-104(45,46)47/h9-44H,1-8H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/t9-,10+,11-,12-,13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CCO[C@@H]6OC[C@H]([C@H]([C@@H]6OS(=O)(=O)O)O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]5OS(=O)(=O)O)O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]4OS(=O)(=O)O)O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]3OS(=O)(=O)O)O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]2OS(=O)(=O)O)O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]1OS(=O)(=O)O)O)OS(=O)(=O)O |
Number of atoms | 167 |
Net Charge | -12 |
Forcefield | multiple |
Molecule ID | 366917 |
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 | 2:04:08 (hh:mm:ss) |
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