Click table to toggle details.
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) | T5T8 |
Formula | C240H440N58O48S4 |
IUPAC InChI Key | QFTCJZKAIKEXHQ-XHBQZYKWSA-N |
IUPAC InChI | InChI=1S/C240H440N58O48S4/c1-21-25-29-33-37-41-57-71-205(307)343-129-137-347-133-99-201(303)261-165(75-103-241)209(311)265-169(79-107-245)213(315)269-177(87-115-253)221(323)281-185(141-153(5)6)229(331)289-193(149-161-63-49-45-50-64-161)233(335)277-173(83-111-249)217(319)273-181(91-119-257)225(327)285-189(145-157(13)14)237(339)293-197(299)95-125-297(126-96-198(300)294-238(340)190(146-158(15)16)286-226(328)182(92-120-258)274-218(320)174(84-112-250)278-234(336)194(150-162-65-51-46-52-66-162)290-230(332)186(142-154(7)8)282-222(324)178(88-116-254)270-214(316)170(80-108-246)266-210(312)166(76-104-242)262-202(304)100-134-348-138-130-344-206(308)72-58-42-38-34-30-26-22-2)123-61-62-124-298(127-97-199(301)295-239(341)191(147-159(17)18)287-227(329)183(93-121-259)275-219(321)175(85-113-251)279-235(337)195(151-163-67-53-47-54-68-163)291-231(333)187(143-155(9)10)283-223(325)179(89-117-255)271-215(317)171(81-109-247)267-211(313)167(77-105-243)263-203(305)101-135-349-139-131-345-207(309)73-59-43-39-35-31-27-23-3)128-98-200(302)296-240(342)192(148-160(19)20)288-228(330)184(94-122-260)276-220(322)176(86-114-252)280-236(338)196(152-164-69-55-48-56-70-164)292-232(334)188(144-156(11)12)284-224(326)180(90-118-256)272-216(318)172(82-110-248)268-212(314)168(78-106-244)264-204(306)102-136-350-140-132-346-208(310)74-60-44-40-36-32-28-24-4/h45-56,63-70,153-160,165-196H,21-44,57-62,71-152H2,1-20,241-260H3,(H,261,303)(H,262,304)(H,263,305)(H,264,306)(H,265,311)(H,266,312)(H,267,313)(H,268,314)(H,269,315)(H,270,316)(H,271,317)(H,272,318)(H,273,319)(H,274,320)(H,275,321)(H,276,322)(H,277,335)(H,278,336)(H,279,337)(H,280,338)(H,281,323)(H,282,324)(H,283,325)(H,284,326)(H,285,327)(H,286,328)(H,287,329)(H,288,330)(H,289,331)(H,290,332)(H,291,333)(H,292,334)(H,293,299,339)(H,294,300,340)(H,295,301,341)(H,296,302,342)/t165-,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-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3]CC[C@@H](C(=O)N[C@H](C(=O)NC(=O)CCN(CCC(=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCSCCOC(=O)CCCCCCCCC)CC[NH3])CC[NH3])CC[NH3])CC(C)C)CC[NH3])CC[NH3])CC(C)C)CCCCN(CCC(=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCSCCOC(=O)CCCCCCCCC)CC[NH3])CC[NH3])CC[NH3])CC(C)C)CC[NH3])CC[NH3])CC(C)C)CCC(=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCSCCOC(=O)CCCCCCCCC)CC[NH3])CC[NH3])CC[NH3])CC(C)C)CC[NH3])CC[NH3])CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCSCCOC(=O)CCCCCCCCC)CC[NH3])CC[NH3])CC[NH3])CC(C)C)CC[NH3] |
Number of atoms | 790 |
Net Charge | 20 |
Forcefield | multiple |
Molecule ID | 346210 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.