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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) | UC66 |
Formula | C208H364N58O40 |
IUPAC InChI Key | QBQYMVDOTKYMNZ-SQWMAUQWSA-N |
IUPAC InChI | InChI=1S/C208H364N58O40/c1-25-129(21)51-55-169(267)229-137(59-83-209)177(275)233-141(63-87-213)181(279)237-149(71-95-221)189(287)249-157(109-121(5)6)197(295)257-165(117-133-43-33-29-34-44-133)201(299)245-145(67-91-217)185(283)241-153(75-99-225)193(291)253-161(113-125(13)14)205(303)261-173(271)79-105-265(106-80-174(272)262-206(304)162(114-126(15)16)254-194(292)154(76-100-226)242-186(284)146(68-92-218)246-202(300)166(118-134-45-35-30-36-46-134)258-198(296)158(110-122(7)8)250-190(288)150(72-96-222)238-182(280)142(64-88-214)234-178(276)138(60-84-210)230-170(268)56-52-130(22)26-2)103-41-42-104-266(107-81-175(273)263-207(305)163(115-127(17)18)255-195(293)155(77-101-227)243-187(285)147(69-93-219)247-203(301)167(119-135-47-37-31-38-48-135)259-199(297)159(111-123(9)10)251-191(289)151(73-97-223)239-183(281)143(65-89-215)235-179(277)139(61-85-211)231-171(269)57-53-131(23)27-3)108-82-176(274)264-208(306)164(116-128(19)20)256-196(294)156(78-102-228)244-188(286)148(70-94-220)248-204(302)168(120-136-49-39-32-40-50-136)260-200(298)160(112-124(11)12)252-192(290)152(74-98-224)240-184(282)144(66-90-216)236-180(278)140(62-86-212)232-172(270)58-54-132(24)28-4/h29-40,43-50,121-132,137-168H,25-28,41-42,51-120,209-228H2,1-24H3,(H,229,267)(H,230,268)(H,231,269)(H,232,270)(H,233,275)(H,234,276)(H,235,277)(H,236,278)(H,237,279)(H,238,280)(H,239,281)(H,240,282)(H,241,283)(H,242,284)(H,243,285)(H,244,286)(H,245,299)(H,246,300)(H,247,301)(H,248,302)(H,249,287)(H,250,288)(H,251,289)(H,252,290)(H,253,291)(H,254,292)(H,255,293)(H,256,294)(H,257,295)(H,258,296)(H,259,297)(H,260,298)(H,261,271,303)(H,262,272,304)(H,263,273,305)(H,264,274,306)/t129-,130-,131-,132-,137-,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-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCC[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)CC[C@@H](CC)C)CCN)CCN)CCN)CC(C)C)CCN)CCN)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)CC[C@@H](CC)C)CCN)CCN)CCN)CC(C)C)CCN)CCN)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)CC[C@@H](CC)C)CCN)CCN)CCN)CC(C)C)CCN)CCN)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)CC[C@@H](CC)C)CCN)CCN)CCN)CC(C)C)CCN |
Number of atoms | 670 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 345343 |
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.