| Molecule Type | heteromolecule |
| Residue Name (RNME) | QQK0 |
| Formula | C180H227O90 |
| IUPAC InChI Key | QUNIECDLOCSVRL-LNZVIBHBSA-N |
| IUPAC InChI | InChI=1S/C180H272O90/c1-91(92(181)182)47-138(4,94(185)186)49-140(6,96(189)190)51-142(8,98(193)194)53-144(10,100(197)198)55-146(12,102(201)202)57-148(14,104(205)206)59-150(16,106(209)210)61-152(18,108(213)214)63-154(20,110(217)218)65-156(22,112(221)222)67-158(24,114(225)226)69-160(26,116(229)230)71-162(28,118(233)234)73-164(30,120(237)238)75-166(32,122(241)242)77-168(34,124(245)246)79-170(36,126(249)250)81-172(38,128(253)254)83-174(40,130(257)258)85-176(42,132(261)262)87-178(44,134(265)266)89-180(46,136(269)270)90-179(45,135(267)268)88-177(43,133(263)264)86-175(41,131(259)260)84-173(39,129(255)256)82-171(37,127(251)252)80-169(35,125(247)248)78-167(33,123(243)244)76-165(31,121(239)240)74-163(29,119(235)236)72-161(27,117(231)232)70-159(25,115(227)228)68-157(23,113(223)224)66-155(21,111(219)220)64-153(19,109(215)216)62-151(17,107(211)212)60-149(15,105(207)208)58-147(13,103(203)204)56-145(11,101(199)200)54-143(9,99(195)196)52-141(7,97(191)192)50-139(5,95(187)188)48-137(2,3)93(183)184/h91H,47-90H2,1-46H3,(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)/t91-,138-,139+,140+,141-,142-,143+,144+,145-,146-,147+,148+,149-,150-,151+,152+,153-,154-,155+,156+,157-,158-,159+,160+,161-,162-,163+,164+,165-,166-,167+,168+,169-,170-,171+,172+,173-,174-,175+,176+,177-,178-,179+,180+/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C[C@H](C(=O)O)C |
| Number of atoms | 497 |
| Net Charge | -45 |
| Forcefield | multiple |
| Molecule ID | 649510 |
| 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 | 5:31:13 (hh:mm:ss) |
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