Molecule Type | heteromolecule |
Residue Name (RNME) | Z8HD |
Formula | C96H130O65 |
IUPAC InChI Key | FSQMDNBCMXVKBV-OTTIDQSBSA-N |
IUPAC InChI | InChI=1S/C96H130O65/c97-17-49-81-82(147-33-130-49)50(131-34-146-81)18-116-67(101)3-4-68(102)118-21-53-85-86(151-37-134-53)54(135-38-150-85)22-120-71(105)7-8-72(106)122-25-57-89-90(155-41-138-57)58(139-42-154-89)26-124-75(109)11-12-76(110)126-29-61-93-94(159-45-142-61)62(143-46-158-93)30-128-79(113)15-16-80(114)129-32-64-96-95(160-48-145-64)63(144-47-161-96)31-127-78(112)14-13-77(111)125-28-60-92-91(156-44-141-60)59(140-43-157-92)27-123-74(108)10-9-73(107)121-24-56-88-87(152-40-137-56)55(136-39-153-88)23-119-70(104)6-5-69(103)117-20-52-84-83(148-36-133-52)51(132-35-149-84)19-115-66(100)2-1-65(98)99/h49-64,81-97H,1-48H2,(H,98,99)/t49-,50+,51-,52+,53+,54-,55+,56-,57-,58+,59-,60+,61+,62-,63+,64-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1OCO[C@H]2[C@@H]1OCO[C@H]2COC(=O)CCC(=O)OC[C@@H]1OCO[C@H]2[C@@H]1OCO[C@@H]2COC(=O)CCC(=O)OC[C@H]1OCO[C@H]2[C@@H]1OCO[C@H]2COC(=O)CCC(=O)OC[C@@H]1OCO[C@H]2[C@@H]1OCO[C@@H]2COC(=O)CCC(=O)OC[C@H]1OCO[C@H]2[C@@H]1OCO[C@H]2COC(=O)CCC(=O)OC[C@@H]1OCO[C@H]2[C@@H]1OCO[C@@H]2COC(=O)CCC(=O)OC[C@H]1OCO[C@H]2[C@@H]1OCO[C@H]2COC(=O)CCC(=O)OC[C@@H]1OCO[C@H]2[C@@H]1OCO[C@@H]2COC(=O)CCC(=O)O |
Number of atoms | 291 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 31827 |
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 | 2:11:20 (hh:mm:ss) |
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