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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) | U4GN |
Formula | C100H112N50O48P9C100H122N20O68P9 |
IUPAC InChI Key | OZGSTPDWKYIJSI-IFWNCUTESA-N |
IUPAC InChI | InChI=1S/C100H121N50O48P9.C100H131N20O68P9/c101-81-71-91(121-21-111-81)141(31-131-71)61-1-41(152)52(181-61)12-171-199(153,154)191-43-3-63(143-33-133-73-83(103)113-23-123-93(73)143)183-54(43)14-173-201(157,158)193-45-5-65(145-35-135-75-85(105)115-25-125-95(75)145)185-56(45)16-175-203(161,162)195-47-7-67(147-37-137-77-87(107)117-27-127-97(77)147)187-58(47)18-177-205(165,166)197-49-9-69(149-39-139-79-89(109)119-29-129-99(79)149)189-60(49)20-179-207(169,170)198-50-10-70(150-40-140-80-90(110)120-30-130-100(80)150)188-59(50)19-178-206(167,168)196-48-8-68(148-38-138-78-88(108)118-28-128-98(78)148)186-57(48)17-176-204(163,164)194-46-6-66(146-36-136-76-86(106)116-26-126-96(76)146)184-55(46)15-174-202(159,160)192-44-4-64(144-34-134-74-84(104)114-24-124-94(74)144)182-53(44)13-172-200(155,156)190-42-2-62(180-51(42)11-151)142-32-132-72-82(102)112-22-122-92(72)142;1-41-21-111(91(133)101-81(41)123)71-11-51(122)62(171-71)32-161-189(143,144)181-53-13-73(113-23-43(3)83(125)103-93(113)135)173-64(53)34-16 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O.OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)N1C=[N]=C2C1=[N]=[CH]=[ |
Number of atoms | 638 |
Net Charge | -18 |
Forcefield | multiple |
Molecule ID | 304732 |
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.