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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) | UCZT |
Formula | C210H243N31O60 |
IUPAC InChI Key | BADSTAREBPFQQS-RVPOPIICSA-N |
IUPAC InChI | InChI=1S/C210H243N31O60/c211-151(196(272)273)76-1-16-91-213-168(244)123-48-32-62-137(107-123)182(258)229-153(198(276)277)78-3-18-93-215-170(246)125-50-34-64-139(109-125)184(260)231-155(200(280)281)80-5-20-95-217-172(248)127-52-36-66-141(111-127)186(262)233-157(202(284)285)82-7-22-97-219-174(250)129-54-38-68-143(113-129)188(264)235-159(204(288)289)84-9-24-99-221-176(252)131-56-40-70-145(115-131)190(266)237-161(206(292)293)86-11-26-101-223-178(254)133-58-42-72-147(117-133)192(268)239-163(208(296)297)88-13-28-103-225-180(256)135-60-44-74-149(119-135)194(270)241-165(210(300)301)90-15-30-105-227-181(257)136-61-45-75-150(120-136)195(271)240-164(209(298)299)89-14-29-104-226-179(255)134-59-43-73-148(118-134)193(269)238-162(207(294)295)87-12-27-102-224-177(253)132-57-41-71-146(116-132)191(267)236-160(205(290)291)85-10-25-100-222-175(251)130-55-39-69-144(114-130)189(265)234-158(203(286)287)83-8-23-98-220-173(249)128-53-37-67-142(112-128)187(263)232-156(201(282)283)81-6-21-96-218-171(247)126-51-35-65-140(110-126)185(261)230-154(199(278)279)79-4-19-94-216-169(245)124-49-33-63-138(108-124)183(259)228-152(197(274)275)77-2-17-92-214-167(243)122-47-31-46-121(106-122)166(212)242/h31-75,106-120,151-165H,1-30,76-105,211H2,(H2,212,242)(H,213,244)(H,214,243)(H,215,246)(H,216,245)(H,217,248)(H,218,247)(H,219,250)(H,220,249)(H,221,252)(H,222,251)(H,223,254)(H,224,253)(H,225,256)(H,226,255)(H,227,257)(H,228,259)(H,229,258)(H,230,261)(H,231,260)(H,232,263)(H,233,262)(H,234,265)(H,235,264)(H,236,267)(H,237,266)(H,238,269)(H,239,268)(H,240,271)(H,241,270)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)/t151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | N[C@H](C(=O)O)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)O)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)O)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)O)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)O)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)O)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)O)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)O)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)O)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)O)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)O)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)O)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)O)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)O)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)O)CCCCNC(=O)c1cccc(c1)C(=O)N |
Number of atoms | 544 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 535651 |
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.