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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | NABG |
Formula | O512S256 |
IUPAC InChI Key | CKFSCFLFOUWVSP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/H30O512S256/c1-513-154-586-156-523-158-588-160-525-162-590-164-527-166-592-167-528-165-591-163-526-161-589-159-524-157-587-155-521-153-522-182-657(139)283-594-169-530-184-684-208-548-215-691-217-555-219-693-221-557-223-694-222-556-220-692-218-554-216-690-214-537-191-672(176-515-3,422-720(296-586,275-579(11)12)324-615(55,56)332-728(298-588,436-690)334-617(59,60)336-730(300-590,438-692)338-619(63,64)340-732(302-592,440-694)342-620(65,66)341-731(301-591,439-693)339-618(61,62)337-729(299-589,437-691)335-616(57,58)333-727(297-587,435-684)325-608(41,42)304-657)424-722(277-581(15)16)327-622(69,70)350-744(458-690)370-637(99,100)376-750(460-692)378-643(111,112)380-752(462-694)382-644(113,114)381-751(461-693)379-642(109,110)377-749(459-691)375-628(81,82)356-734(447-684)344-610(45,46)306-659(141,285-594)287-596-171-532-186-686(449-734)210-550-230-704(477-749)246-566-251-709(479-751)253-571-255-710(480-752)254-570-252-708(478-750)250-559-235-696(468-744)225-539-193-674(426-722,178-517-5)4 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OSO[S@@]1OSO[S@@]2OSO[S@@]3OSO[S@@]4OSO[S@@]5OSO[S@@]6OSO[S@@]7OSOSO[S@]8(OS(=O)(=O)O[S@]9(O7)OS(=O)(=O)O[S@]7(O6)OS(=O)(=O)O[S@]6(O5)OS(=O)(=O)O[S@]5(O4)OS(=O)(=O)O[S@]4(O3)OS(=O)(=O)O[S@]3(O2)OS(=O)(=O)O[S@](O1)(O[S@](=O)O)O[S@@]1(OSO)OSO[S@]2(O3)OSO[S@]3(O4)OSO[S@]4(O5)OSO[S@]5(O6)OSO[S@]6(O7)OSO[S@]7(O9)OSO[S@@](O8)O[S@]8(OS(=O)(=O)O[S@]9(O7)OS(=O)(=O)O[S@]7(O6)OS(=O)(=O)O[S@]6(O5)OS(=O)(=O)O[S@]5(O4)OS(=O)(=O)O[S@]4(O3)OS(=O)(=O)O[S@]3(O2)OS(=O)(=O)O[S@](O1)(O[S@](=O)O)O[S@@]1(OSO)OSO[S@]2(O3)OSO[S@]3(O4)OSO[S@]4(O5)OSO[S@]5(O6)OSO[S@]6(O7)OSO[S@]7(O9)OSO[S@@](O8)O[S@]8(OS(=O)(=O)O[S@]9(O7)OS(=O)(=O)O[S@]7(O6)OS(=O)(=O)O[S@]6(O5)OS(=O)(=O)O[S@]5(O4)OS(=O)(=O)O[S@]4(O3)OS(=O)(=O)O[S@]3(O2)OS(=O)(=O)O[S@](O1)(O[S@](=O)O)O[S@@]1(OSO)OSO[S@]2(O3)OSO[S@]3(O4)OSO[S@]4(O5)OSO[S@]5(O6)OSO[S@]6(O7)OSO[S@]7(O9)OSO[S@@](O8)O[S@]8(OS(=O)(=O)O[S@]9(O7)OS(=O)(=O)O[S@]7(O6)OS(=O)(=O)O[S@]6(O5)OS(=O)(=O)O[S@]5(O4)OS(=O)(=O)O[S@]4(O3)OS(=O)(=O)O[S@]3(O2)OS(=O)(=O)O[S@](O1)(O[S@](=O)O)O[S@@]1(OSO)O |
Number of atoms | 768 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304609 |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.