| Molecule Type | heteromolecule |
| Residue Name (RNME) | QR8E |
| Formula | C156H68F6O12S36 |
| IUPAC InChI Key | YCIMEWJIYBYHTN-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C156H68F6O12S36/c1-169-151(163)145-111(157)105-92(200-145)56-188-129(105)81-45-59-95(71-21-9-34-177-71)124-64(100(119(59)189-81)76-26-14-39-182-76)51-87(195-124)136-141-107(113(159)147(207-141)153(165)171-3)131(202-136)83-47-61-97(73-23-11-36-179-73)126-66(102(121(61)191-83)78-28-16-41-184-78)53-89(197-126)138-143-109(115(161)149(209-143)155(167)173-5)133(204-138)85-49-63-99(75-25-13-38-181-75)128-68(104(123(63)193-85)80-30-18-43-186-80)55-91(199-128)139-144-110(116(162)150(210-144)156(168)174-6)134(205-139)86-50-62-98(74-24-12-37-180-74)127-67(103(122(62)194-86)79-29-17-42-185-79)54-90(198-127)137-142-108(114(160)148(208-142)154(166)172-4)132(203-137)84-48-60-96(72-22-10-35-178-72)125-65(101(120(60)192-84)77-27-15-40-183-77)52-88(196-125)135-140-106(112(158)146(206-140)152(164)170-2)130(201-135)82-46-58-94(70-20-8-33-176-70)117-57(31-44-187-117)93(118(58)190-82)69-19-7-32-175-69/h7-56H,1-6H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COC(=O)c1sc2c(c1F)c(sc2c1sc2c(c1)c(c1cccs1)c1c(c2c2cccs2)cc(s1)c1sc(c2c1c(F)c(s2)C(=O)OC)c1sc2c(c1)c(c1cccs1)c1c(c2c2cccs2)cc(s1)c1sc(c2c1c(F)c(s2)C(=O)OC)c1sc2c(c1)c(c1cccs1)c1c(c2c2cccs2)cc(s1)c1scc2c1c(F)c(s2)C(=O)OC)c1sc2c(c1)c(c1cccs1)c1c(c2c2cccs2)cc(s1)c1sc(c2c1sc(c2F)C(=O)OC)c1sc2c(c1)c(c1cccs1)c1c(c2c2cccs2)cc(s1)c1sc(c2c1sc(c2F)C(=O)OC)c1sc2c(c1)c(c1cccs1)c1c(c2c2cccs2)ccs1 |
| Number of atoms | 278 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 287892 |
| 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 | 22:38:19 (hh:mm:ss) |
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