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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) | QKZK |
Formula | C240H212O90S30 |
IUPAC InChI Key | YVPBVDYQHONXGK-FPWPPWSQSA-N |
IUPAC InChI | InChI=1S/C240H302O90S30/c1-152(154-6-66-212(67-7-154)332(244,245)246)124-184(156-10-70-214(71-11-156)334(250,251)252)126-186(158-14-74-216(75-15-158)336(256,257)258)128-188(160-18-78-218(79-19-160)338(262,263)264)130-190(162-22-82-220(83-23-162)340(268,269)270)132-192(164-26-86-222(87-27-164)342(274,275)276)134-194(166-30-90-224(91-31-166)344(280,281)282)136-196(168-34-94-226(95-35-168)346(286,287)288)138-198(170-38-98-228(99-39-170)348(292,293)294)140-200(172-42-102-230(103-43-172)350(298,299)300)142-202(174-46-106-232(107-47-174)352(304,305)306)144-204(176-50-110-234(111-51-176)354(310,311)312)146-206(178-54-114-236(115-55-178)356(316,317)318)148-208(180-58-118-238(119-59-180)358(322,323)324)150-210(182-62-122-240(123-63-182)360(328,329)330)151-209(181-60-120-239(121-61-181)359(325,326)327)149-207(179-56-116-237(117-57-179)357(319,320)321)147-205(177-52-112-235(113-53-177)355(313,314)315)145-203(175-48-108-233(109-49-175)353(307,308)309)143-201(173-44-104-231(105-45-173)351(301,302)303)141-199(171-40-100-229(101-41-171)349(295,296)297)139-197(169-36-96-227(97-37-169)347(289,290)291)137-195(167-32-92-225(93-33-167)345(283,284)285)135-193(165-28-88-223(89-29-165)343(277,278)279)133-191(163-24-84-221(85-25-163)341(271,272)273)131-189(161-20-80-219(81-21-161)339(265,266)267)129-187(159-16-76-217(77-17-159)337(259,260)261)127-185(157-12-72-215(73-13-157)335(253,254)255)125-183(155-8-68-213(69-9-155)333(247,248)249)5-2-153-3-64-211(65-4-153)331(241,242)243/h3-4,6-123,152,183-210,241-330H,2,5,124-151H2,1H3/t152-,183-,184-,185+,186-,187+,188-,189+,190+,191-,192-,193+,194-,195+,196-,197+,198-,199-,200-,201+,202-,203-,204-,205+,206-,207-,208-,209+,210-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]S(c1ccc(cc1)[C@@H](C[C@H](c1ccc(cc1)S(O)(O)[O-])CCc1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])C)(O)O |
Number of atoms | 572 |
Net Charge | -30 |
Forcefield | multiple |
Molecule ID | 612271 |
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.