| Molecule Type | heteromolecule |
| Residue Name (RNME) | XVYO |
| Formula | C254H72O50 |
| IUPAC InChI Key | CRSJSHJMTVDOFT-OHZFBDJISA-N |
| IUPAC InChI | InChI=1S/C254H108O50/c255-68-30-51-61-31-71(258)85-63-28-50(209(263)264)45-8-7-33-18-67-193(262)66-26-39-16-34-15-37-20-40-22-54-82-147-125-57(190(54)259)27-52(210(265)266)62-32-70(257)76-48-13-11-42-43-9-10-44-49-29-69(256)84-59-5-2-6-60-192(261)56-24-41-23-55-83-148-154-92-87-86-91-94-95(92)152(213(41,148)270)128(56)245(241(59,60)298-245)139(94)89(84)80(49)131(91)223(280)124(44)126(43)251-200-172(223)93(86)106-133-103(87)136-118-142-112-102-98-104-129-72-35(17-38-25-65(191(55)260)221(278,194(102)214(38,129)271)149(83)160(112)226(136,154)283)19-64-74(211(267)268)53-21-36-3-1-4-58-46-12-14-47-75(68)130-81(51)101-113-164-188-199-235(292)177-107-99-105-134-115-117-162(225(133,282)165(118)169(115)248-141(105)119-137(107)237(199,294)197-174-116-114(135(104)232(197,289)166(119)167(98)247(142,248)301-248)138(72)242(64)246(299-242)127(53)151(212(36,58)269)88-77(46)78(47)146(224(130,164)281)157(230(174,188)287)108(88)140(116)246)187-163(106)234(200,291)184-168-96-90(79(48)122(42)244(168,251)30 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O[C@]12C3=CC4=CC5=CC6=Cc7c8[C@@H]9[C@@]6([C@@H]6[C@]5([C@@H]5C4=C1C1=C4[C@H]%10[C@@H]2[C@]2(C(=C3)[C@@H](O)C3=Cc%11c%12[C@]%13%14[C@@]3([C@H]2[C@@H]2[C@]%10(O)C3=C%10C4=C4[C@@H]%15[C@@]1([C@H]5[C@H]1[C@H]6[C@@]5(O)[C@H]9[C@H]6c9c%16[C@@H]5[C@@H]5[C@@]1([C@H]%15C1=C%15[C@]%175O[C@]5%17c%16c%16c%17c9c9c%18[C@@]6(c8c6c(c7O)C=C(C7=C[C@@H](c(c%18[C@]67O)c6c9c7[C@]8%17O[C@]98[C@H]8[C@]%16(C%16=C5C5=C%15[C@@H]%15[C@H]%17[C@]1(C4=C1[C@]%10(O)[C@@H]4[C@]%10%18[C@]3(O%10)C3=C%10C%19=C%20C(=C(O)C=C%21[C@]%20([C@@H]%20[C@@]%10(C%18=C%10[C@@]%18([C@@H]4c4c1c%17c1c%17c4[C@]4([C@H]%18[C@H]%18[C@@H]%22C%10=C%20c%10c%21cc(c%20c%10[C@@]%22(O)c%10c%21[C@@]%18([C@@H]%18[C@H]4[C@]4([C@H]%17C%17=C%22c%23c4c4c%18c%18c%21c%21c%24c%10c%20ccc%24C%10=CC=CC%20=Cc%24c([C@]%25%18[C@@]%18(c4c4c%23[C@]%23([C@H]%26C%22=C%22C%27=C%28C(=C%15[C@@]%151O[C@@]%17%27%15)[C@]5(O)c1c%16c5[C@H]8[C@]8(c%15c9c(c7cc6)ccc%15c6c7c8c8c5c5c1[C@@H]%28[C@@]1(C%22=C9[C@]%26(O)C(=C(C%15=CC%16=CC%17=C%22[C@H]%26c(c5[C@@H]1C(=C9%15)[C@]%16% |
| Number of atoms | 376 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 35737 |
| Visibility | Public |
| Molecule Tags |
Generating ...
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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 | 23:59:34 (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.
