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 | 0:00:01 (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | TOCV |
Formula | C176H298N48O43S |
IUPAC InChI Key | HRZUOPLZPUXRKW-NQSDQDHJSA-N |
IUPAC InChI | InChI=1S/C176H299N48O43S/c1-93(2)83-125(215-169(260)129(87-109-51-29-24-30-52-109)216-161(252)118(58-36-44-79-182)208-168(259)128(86-108-49-27-23-28-50-108)218-167(258)126(84-94(3)4)214-148(239)100(14)194-138(233)92-192-154(245)127(200-136(231)90-185)85-107-47-25-22-26-48-107)166(257)197-103(17)150(241)204-113(53-31-39-74-177)156(247)207-120(60-38-46-81-184)164(255)220-140(95(5)6)172(263)198-105(19)152(243)206-119(59-37-45-80-183)165(256)224-144(106(20)225)176(267)223-141(96(7)8)173(264)199-104(18)151(242)205-115(55-33-41-76-179)158(249)211-122(66-70-133(187)228)155(246)196-101(15)146(237)195-102(16)149(240)203-114(54-32-40-75-178)157(248)210-121(65-69-132(186)227)153(244)191-91-137(232)193-99(13)147(238)202-116(56-34-42-77-180)160(251)217-130(88-110-61-63-111(226)64-62-110)171(262)221-143(98(11)12)175(266)222-142(97(9)10)174(265)219-131(89-135(189)230)170(261)209-117(57-35-43-78-181)159(250)212-123(67-71-134(188)229)162(253)213-124(73-82-268-21)163(254)201-112(145(190)236)68-72-139(234)235/h22-30,47-52,61-64,93-106,112-131,140-144,225-226H,31-46,53-60,65-92H2,1-21,177-185H3,(H2,186,227)(H2,187,228)(H2,188,229)(H2,189,230)(H2,190,236)(H,191,244)(H,192,245)(H,193,232)(H,194,233)(H,195,237)(H,196,246)(H,197,257)(H,198,263)(H,199,264)(H,200,231)(H,201,254)(H,202,238)(H,203,240)(H,204,241)(H,205,242)(H,206,243)(H,207,247)(H,208,259)(H,209,261)(H,210,248)(H,211,249)(H,212,250)(H,213,253)(H,214,239)(H,215,260)(H,216,252)(H,217,251)(H,218,258)(H,219,265)(H,220,255)(H,221,262)(H,222,266)(H,223,267)(H,224,256)(H,234,235)/t99-,100-,101-,102-,103-,104-,105-,106+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,140-,141-,142-,143-,144-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)O)CCSC)CCC(=O)N)CCCC[NH3])CC(=O)N)C(C)C)C(C)C)Cc1ccc(cc1)O)CCCC[NH3])C)CCC(=O)N)CCCC[NH3])C)C)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C[NH3])C)CC(C)C)Cc1ccccc1)CCCC[NH3])Cc1ccccc1)CC(C)C)C)CCCC[NH3])CCCC[NH3])C)CCCC[NH3])C |
Number of atoms | 566 |
Net Charge | 9 |
Forcefield | multiple |
Molecule ID | 881425 |
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.