| Molecule Type | heteromolecule |
| Residue Name (RNME) | C00Q |
| Formula | C280H50O10 |
| IUPAC InChI Key | ARVNYGSFJCKOLL-DWJJFPJKSA-N |
| IUPAC InChI | InChI=1S/C280H64O10/c281-41-11-21-1-31-61-42(282)12-22-2-33-63-44(284)14-24-4-35-65-45(285)15-25-5-34-64-43(283)13-23-3-32-62(41)81-51(21)91-71(31)101-112-82(61)52(22)92-73(33)103-113-84(63)54(24)94-75(35)105-115-85(65)55(25)95-74(34)104-114-83(64)53(23)93-72(32)102-111(81)141-121(91)151-131(101)161-172-142(112)122(92)152-133(103)163-173-143(113)124(94)154-135(105)166-176-146(115)125(95)155-134(104)164-174-144(114)123(93)153-132(102)162-171(141)201-181(151)211-191(161)221-232-202(172)182(152)212-193(163)224-235-204(173)184(154)216-197(166)229-239-208(176)187(155)217-195(164)225-233-203(174)183(153)213-192(162)222-231(201)261-241(211)271-251(221)252-223-194-165-136-106-76-36-6-26-16-47(287)68-38-9-29-19-50(290)70-40-10-30-20-49(289)69-39-8-28-18-48(288)67-37-7-27-17-46(286)66(36)86-56(27)97-77(37)107-117-88(67)58(28)98-78(39)109-119-89(69)59(30)100-80(40)110-120-90(70)60(29)99-79(38)108-118-87(68)57(26)96(76)127-147(118)178-168-139(108)159-130(99)150(120)180-170-140(110)160-129(100)149( |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O[C@H]1Cc2cc3c4[C@@H](O)Cc5c6c4c4c7c3c3c2c2c1c1cc8C[C@H](O)c9c%10c8c8c1c1c2c2c3c3c7c7c%11c4c4c6c6c(c5)c5[C@@H](O)Cc%12c%13c5c5c6c6c4c4c%11c%11c%14c7c7c3c3c2c2c1c1c8c8c%10c%10c%15c9cc9C[C@H](O)c%16c%17c9c%15c9c%15c%10c%10c8c8c1c1c2c2c3c3c7c7c%14c%14c%18c%11c%11c4c4c6c6c5c5c%13c(c%16c%12)c%12c%17c9c9c%13c%15c%15c%10c%10c8c8c1c1c2c2c3c3c7c7c%14c%14c%16c%18c%17c%11c%11c4c4c6c6c5c%12c9c5c9c%13c%12c%15c%13c%10c%10c8c8c1c1c2c2c3c3c7c7c%14c%14c%15c%16c%16c%17c%17c%11c%11c4c(c65)c4c9c5c%12c6c%13c9c%10c%10c8c8c1c1c2c2c3c3c7c7c%14c%12c%13c%15c%14c%16c%15c%17c%16c%11c4c4c5c5c6c6c9c9c%10c%10c8c8c1c1c2c2c3c3c7c7c%12cc%11c%13c%12c%14c%13c%15c%14c%16c4c4c5c5c6c6c9c9c%10c%10c8c8c1c(c2cc3C[C@@H]7O)[C@H](Cc8cc%10c1c9c2c6c3c5c5c4c%14c4c%13c(c%12[C@H](C%11)O)cc6c4c5c(c3cc2C[C@@H]1O)[C@@H](O)C6)O |
| Number of atoms | 340 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 275585 |
| 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 | 1 day, 2:22:37 (hh:mm:ss) |
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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.
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
