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) | 2A3J |
Formula | C180H336N58O36 |
IUPAC InChI Key | LHIQLEBQNMDXLC-UCSQZCGZSA-N |
IUPAC InChI | InChI=1S/C180H336N58O36/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/h17-28,31-38,101-108,113-144H,29-30,39-100,181-184H2,1-16,185-204H3,(H,205,243)(H,206,244)(H,207,245)(H,208,246)(H,209,247)(H,210,248)(H,211,249)(H,212,250)(H,213,251)(H,214,252)(H,215,253)(H,216,254)(H,217,267)(H,218,268)(H,219,269)(H,220,270)(H,221,255)(H,222,256)(H,223,257)(H,224,258)(H,225,259)(H,226,260)(H,227,261)(H,228,262)(H,229,263)(H,230,264)(H,231,265)(H,232,266)(H,233,239,271)(H,234,240,272)(H,235,241,273)(H,236,242,274)/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-/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](CCN)[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](CCN)[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](CCN)[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](CCN)[NH3])CC[NH3])CC[NH3])CC(C)C)CC[NH3] |
Number of atoms | 610 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 345675 |
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.