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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) | 0UD6 |
Formula | C180H336N58O36 |
IUPAC InChI Key | IKEBVOUPURIRMN-RTKMAQLOSA-N |
IUPAC InChI | InChI=1S/C180H428N58O36/c1-101(2)89-133(221-161(255)125(51-75-193)209-153(247)117(43-67-185)205-149(243)113(201)39-63-181)169(263)229-141(97-109-31-21-17-22-32-109)173(267)217-121(47-71-189)157(251)213-129(55-79-197)165(259)225-137(93-105(9)10)177(271)233-145(239)59-85-237(86-60-146(240)234-178(272)138(94-106(11)12)226-166(260)130(56-80-198)214-158(252)122(48-72-190)218-174(268)142(98-110-33-23-18-24-34-110)230-170(264)134(90-102(3)4)222-162(256)126(52-76-194)210-154(248)118(44-68-186)206-150(244)114(202)40-64-182)83-29-30-84-238(87-61-147(241)235-179(273)139(95-107(13)14)227-167(261)131(57-81-199)215-159(253)123(49-73-191)219-175(269)143(99-111-35-25-19-26-36-111)231-171(265)135(91-103(5)6)223-163(257)127(53-77-195)211-155(249)119(45-69-187)207-151(245)115(203)41-65-183)88-62-148(242)236-180(274)140(96-108(15)16)228-168(262)132(58-82-200)216-160(254)124(50-74-192)220-176(270)144(100-112-37-27-20-28-38-112)232-172(266)136(92-104(7)8)224-164(258)128(54-78-196)212-156(250)120(46-70-188)208-152(246)116(204)42-66-184/h101-177,179,205-233,235,239-271,273H,17-100,181-184H2,1-16,185-204H3,(H,234,272)(H,236,274)/t113-,114-,115-,116-,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,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-,169+,170+,171-,172+,173+,174-,175+,176+,177-,179+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3]CC[C@@H]([C@H](N[C@H]([C@H](N[C@@H](CCN(CC[C@H](NC(=O)[C@@H](N[C@@H]([C@@H](N[C@H]([C@@H](N[C@@H]([C@H](N[C@H]([C@@H](N[C@H]([C@@H](N[C@H]([C@@H](N[C@@H]([C@@H](CCN)[NH3])O)CC[NH3])O)CC[NH3])O)CC(C)C)O)CC1CCCCC1)O)CC[NH3])O)CC[NH3])O)CC(C)C)O)CCCCN(CC[C@H](NC(=O)[C@@H](N[C@@H]([C@@H](N[C@@H]([C@@H](N[C@H]([C@H](N[C@H]([C@@H](N[C@H]([C@@H](N[C@H]([C@@H](N[C@H]([C@@H](CCN)[NH3])O)CC[NH3])O)CC[NH3])O)CC(C)C)O)CC1CCCCC1)O)CC[NH3])O)CC[NH3])O)CC(C)C)O)CC[C@H](N[C@H]([C@@H](N[C@@H]([C@@H](N[C@@H]([C@@H](N[C@H]([C@H](N[C@@H]([C@@H](N[C@@H]([C@@H](N[C@@H]([C@@H](N[C@H]([C@@H](CCN)[NH3])O)CC[NH3])O)CC[NH3])O)CC(C)C)O)CC1CCCCC1)O)CC[NH3])O)CC[NH3])O)CC(C)C)O)O)O)O)CC(C)C)O)N[C@@H]([C@@H](N[C@H]([C@H](N[C@H]([C@@H](N[C@H]([C@@H](N[C@H]([C@@H](N[C@H]([C@@H](CCN)[NH3])O)CC[NH3])O)CC[NH3])O)CC(C)C)O)CC1CCCCC1)O)CC[NH3])O |
Number of atoms | 610 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 345677 |
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.