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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) | YUL6 |
Formula | C240H402O50S20 |
IUPAC InChI Key | UNMZZKZVYIVPPO-FLRCHLQFSA-N |
IUPAC InChI | InChI=1S/C240H402O50S20/c241-291(242,201-7-3-1-4-8-201)221-123-47-181(48-124-221)281-183-51-127-223(128-52-183)293(245,246)203-87-11-163(12-88-203)165-15-91-205(92-16-165)295(249,250)225-131-55-185(56-132-225)283-187-59-135-227(136-60-187)297(253,254)207-95-19-167(20-96-207)169-23-99-209(100-24-169)299(257,258)229-139-63-189(64-140-229)285-191-67-143-231(144-68-191)301(261,262)211-103-27-171(28-104-211)173-31-107-213(108-32-173)303(265,266)233-147-71-193(72-148-233)287-195-75-151-235(152-76-195)305(269,270)215-111-35-175(36-112-215)177-39-115-217(116-40-177)307(273,274)237-155-79-197(80-156-237)289-199-83-159-239(160-84-199)309(277,278)219-119-43-179(44-120-219)180-45-121-220(122-46-180)310(279,280)240-161-85-200(86-162-240)290-198-81-157-238(158-82-198)308(275,276)218-117-41-178(42-118-218)176-37-113-216(114-38-176)306(271,272)236-153-77-196(78-154-236)288-194-73-149-234(150-74-194)304(267,268)214-109-33-174(34-110-214)172-29-105-212(106-30-172)302(263,264)232-145-69-192(70-146-232)286-190-65-141-230(142-66-190)300(259,260)210-101-25-170(26-102-210)168-21-97-208(98-22-168)298(255,256)228-137-61-188(62-138-228)284-186-57-133-226(134-58-186)296(251,252)206-93-17-166(18-94-206)164-13-89-204(90-14-164)294(247,248)224-129-53-184(54-130-224)282-182-49-125-222(126-50-182)292(243,244)202-9-5-2-6-10-202/h163-240H,1-162H2/t163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,203+,204+,205+,206+,207+,208+,209+,210+,211+,212+,213+,214+,215+,216+,217+,218+,219+,220+,221-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231-,232-,233-,234-,235-,236-,237-,238-,239-,240- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [C@H]1(CC[C@@H](CC1)S(=O)(=O)[C@H]1CC[C@@H](CC1)O[C@@H]1CC[C@H](CC1)S(=O)(=O)C1CCCCC1)[C@@H]1CC[C@H](S(=O)(=O)[C@H]2CC[C@H](O[C@H]3CC[C@H](S(=O)(=O)[C@H]4CC[C@H](CC4)[C@@H]4CC[C@H](S(=O)(=O)[C@H]5CC[C@H](O[C@H]6CC[C@H](S(=O)(=O)[C@H]7CC[C@@H]([C@@H]8CC[C@H](S(=O)(=O)[C@H]9CC[C@H](O[C@H]%10CC[C@H](S(=O)(=O)[C@H]%11CC[C@H](CC%11)[C@@H]%11CC[C@H](S(=O)(=O)[C@H]%12CC[C@H](O[C@H]%13CC[C@H](S(=O)(=O)[C@H]%14CC[C@@H]([C@@H]%15CC[C@H](S(=O)(=O)[C@H]%16CC[C@H](O[C@H]%17CC[C@H](S(=O)(=O)[C@H]%18CC[C@@H]([C@@H]%19CC[C@H](S(=O)(=O)[C@H]%20CC[C@H](O[C@H]%21CC[C@H](S(=O)(=O)[C@H]%22CC[C@H](CC%22)[C@@H]%22CC[C@H](S(=O)(=O)[C@H]%23CC[C@H](O[C@H]%24CC[C@H](S(=O)(=O)[C@H]%25CC[C@@H]([C@@H]%26CC[C@H](S(=O)(=O)[C@H]%27CC[C@H](O[C@H]%28CC[C@H](S(=O)(=O)[C@H]%29CC[C@H](CC%29)[C@@H]%29CC[C@H](S(=O)(=O)[C@H]%30CC[C@H](O[C@H]%31CC[C@H](S(=O)(=O)C%32CCCCC%32)CC%31)CC%30)CC%29)CC%28)CC%27)CC%26)CC%25)CC%24)CC%23)CC%22)CC%21)CC%20)CC%19)CC%18)CC%17)CC%16)CC%15)CC%14)CC%13)CC%12)CC%11)CC%10)CC9)CC8)CC7)CC6)CC5)CC4)CC3)CC2)CC1 |
Number of atoms | 712 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342062 |
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.