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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) | PUS3 |
Formula | C172H265N43O51 |
IUPAC InChI Key | QWDVKGCMGRRJPG-BEHPXILQSA-N |
IUPAC InChI | InChI=1S/C172H272N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-129(224)195-116(170(261)262)59-64-128(223)180-68-41-40-50-111(153(248)199-115(62-67-135(232)233)154(249)203-119(73-100-44-33-31-34-45-100)158(253)214-140(93(11)19-2)164(259)192-97(15)146(241)201-120(76-103-79-183-108-49-39-38-48-106(103)108)156(251)202-117(71-89(3)4)157(252)212-138(91(7)8)162(257)200-110(52-43-70-182-172(177)178)149(244)184-81-130(225)193-109(51-42-69-181-171(175)176)148(243)187-84-137(236)237)196-144(239)95(13)189-143(238)94(12)191-152(247)114(58-63-127(174)222)194-131(226)82-185-151(246)113(61-66-134(230)231)198-155(250)118(72-90(5)6)208-166-122(75-102-54-56-105(221)57-55-102)209-168(265-263-166)126(87-218)207-161(256)125(86-217)205-163(258)139(92(9)10)213-159(254)121(78-136(234)235)204-160(255)124(85-216)206-165(260)141(98(16)219)215-167-123(74-101-46-35-32-36-47-101)210-169(266-264-167)142(99(17)220)211-132(227)83-186-150(245)112(60-65-133(228)229)197-145(240)96(14)190-147(242)107(173)77-104-80-179-88-188-104/h31-36,38-39,44-49,54-57,79,88-99,107,109-126,138-142,166-169,179,181-183,208-210,215-221H,18-30,37,40-43,50-53,58-78,80-87,173,175-178H2,1-17H3,(H2,174,222)(H,180,223)(H,184,244)(H,185,246)(H,186,245)(H,187,243)(H,189,238)(H,190,242)(H,191,247)(H,192,259)(H,193,225)(H,194,226)(H,195,224)(H,196,239)(H,197,240)(H,198,250)(H,199,248)(H,200,257)(H,201,241)(H,202,251)(H,203,249)(H,204,255)(H,205,258)(H,206,260)(H,207,256)(H,211,227)(H,212,252)(H,213,254)(H,214,253)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,261,262)/t93-,94-,95-,96-,97-,98-,99-,107-,109+,110+,111+,112-,113+,114-,115-,116+,117+,118+,119-,120+,121-,122-,123-,124-,125-,126-,138+,139+,140+,141+,142-,166-,167-,168-,169-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)CCC(=O)NCCCC[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)NCC(=O)N[C@H](C(=O)NCC(=O)O)CCCNC(=[NH2])N)CCCNC(=[NH2])N)C(C)C)CC(C)C)Cc1c[nH]c2c1cccc2)C)[C@@H](CC)C)Cc1ccccc1)CCC(=O)O)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N[C@@H]1OO[C@@H](N[C@@H]1Cc1ccc(cc1)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]([C@H](O)C)N[C@@H]1OO[C@@H](N[C@@H]1Cc1ccccc1)[C@@H]([C@H](O)C)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](CC1=[N]=CNC1)N)C)CCC(=O)O)CO)CC(=O)O)CO)CO)CC(C)C)CCC(=O)O)CCC(=O)N)C)C |
Number of atoms | 531 |
Net Charge | -7 |
Forcefield | multiple |
Molecule ID | 719539 |
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.