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) | 2YUI |
Formula | C224H243N33O64 |
IUPAC InChI Key | MXGZSGVDDJZICM-DHZATVPISA-N |
IUPAC InChI | InChI=1S/C224H259N33O64/c225-161(209(290)291)81-1-17-97-227-179(260)131-51-34-66-146(114-131)194(275)244-163(211(294)295)83-3-19-99-229-181(262)133-53-36-68-148(116-133)196(277)246-165(213(298)299)85-5-21-101-231-183(264)135-55-38-70-150(118-135)198(279)248-167(215(302)303)87-7-23-103-233-185(266)137-57-40-72-152(120-137)200(281)250-169(217(306)307)89-9-25-105-235-187(268)139-59-42-74-154(122-139)202(283)252-171(219(310)311)91-11-27-107-237-189(270)141-61-44-76-156(124-141)204(285)254-173(221(314)315)93-13-29-109-239-191(272)143-63-46-78-158(126-143)206(287)256-175(223(318)319)95-15-31-111-241-193(274)145-65-48-80-160(128-145)208(289)257-176(224(320)321)96-16-32-112-242-192(273)144-64-47-79-159(127-144)207(288)255-174(222(316)317)94-14-30-110-240-190(271)142-62-45-77-157(125-142)205(286)253-172(220(312)313)92-12-28-108-238-188(269)140-60-43-75-155(123-140)203(284)251-170(218(308)309)90-10-26-106-236-186(267)138-58-41-73-153(121-138)201(282)249-168(216(304)305)88-8-24-104-234-184(265)136-56-39-71-151(119-136)199(280)247-166(214(300)301)86-6-22-102-232-182(263)134-54-37-69-149(117-134)197(278)245-164(212(296)297)84-4-20-100-230-180(261)132-52-35-67-147(115-132)195(276)243-162(210(292)293)82-2-18-98-228-178(259)130-50-33-49-129(113-130)177(226)258/h33-80,113-128,161-176H,1-32,81-112,225H2,(H2,226,258)(H,227,260)(H,228,259)(H,229,262)(H,230,261)(H,231,264)(H,232,263)(H,233,266)(H,234,265)(H,235,268)(H,236,267)(H,237,270)(H,238,269)(H,239,272)(H,240,271)(H,241,274)(H,242,273)(H,243,276)(H,244,275)(H,245,278)(H,246,277)(H,247,280)(H,248,279)(H,249,282)(H,250,281)(H,251,284)(H,252,283)(H,253,286)(H,254,285)(H,255,288)(H,256,287)(H,257,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H,316,317)(H,318,319)(H,320,321)/t161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-/m1/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[C@@H](C(=O)O)CCCCNC(=O)c1cccc(c1)C(=O)N |
Number of atoms | 564 |
Net Charge | -16 |
Forcefield | multiple |
Molecule ID | 612802 |
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.