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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) | DJQO |
Formula | C212H334N40O33 |
IUPAC InChI Key | WYNNUTZGQYXTLC-RMLAMASFSA-N |
IUPAC InChI | InChI=1S/C212H336N40O33/c1-118(2)159(95-186(261)229-147(85-139-116-221-157-69-49-45-65-153(139)157)93-184(259)227-145(83-137-114-219-155-67-47-43-63-151(137)155)91-182(257)225-144(62-54-58-82-216)89-180(255)223-142(88-178(218)253)60-52-56-80-214)245-203(278)112-176(135-71-75-149(76-72-135)249-205(280)209(35,36)251(284)210(37,38)206(249)281)247-201(276)110-174(133(31)32)243-199(274)108-172(131(27)28)241-196(271)105-169(128(21)22)238-194(269)103-167(126(17)18)236-192(267)101-165(124(13)14)234-190(265)99-163(122(9)10)232-189(264)98-162(121(7)8)233-191(266)100-164(123(11)12)235-193(268)102-166(125(15)16)237-195(270)104-168(127(19)20)239-197(272)106-170(129(23)24)242-200(275)109-173(132(29)30)246-204(279)113-177(136-73-77-150(78-74-136)250-207(282)211(39,40)252(285)212(41,42)208(250)283)248-202(277)111-175(134(33)34)244-198(273)107-171(130(25)26)240-188(263)97-161(120(5)6)231-187(262)96-160(119(3)4)230-185(260)94-148(86-140-117-222-158-70-50-46-66-154(140)158)228-183(258)92-146(84-138-115-220-156-68-48-44-64-152(138)156)226-181(256)90-143(61-53-57-81-215)224-179(254)87-141(217)59-51-55-79-213/h43-50,63-78,114-134,141-148,159-177,219-222,284-285H,51-62,79-113,213-217H2,1-42H3,(H2,218,253)(H,223,255)(H,224,254)(H,225,257)(H,226,256)(H,227,259)(H,228,258)(H,229,261)(H,230,260)(H,231,262)(H,232,264)(H,233,266)(H,234,265)(H,235,268)(H,236,267)(H,237,270)(H,238,269)(H,239,272)(H,240,263)(H,241,271)(H,242,275)(H,243,274)(H,244,273)(H,245,278)(H,246,279)(H,247,276)(H,248,277)/t141-,142-,143+,144-,145-,146-,147-,148-,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCCC[C@H](CC(=O)N[C@H](CC(=O)N[C@H](Cc1c[nH]c2c1cccc2)CC(=O)N[C@H](Cc1c[nH]c2c1cccc2)CC(=O)N[C@H](C(C)C)CC(=O)N[C@H](C(C)C)CC(=O)N[C@H](C(C)C)CC(=O)N[C@H](C(C)C)CC(=O)N[C@H](c1ccc(cc1)N1C(=O)C(C)(C)N(C(C1=O)(C)C)[O-])CC(=O)N[C@H](C(C)C)CC(=O)N[C@H](C(C)C)CC(=O)N[C@H](C(C)C)CC(=O)N[C@H](C(C)C)CC(=O)N[C@H](C(C)C)CC(=O)N[C@H](C(C)C)CC(=O)N[C@H](C(C)C)CC(=O)N[C@H](C(C)C)CC(=O)N[C@H](C(C)C)CC(=O)N[C@H](C(C)C)CC(=O)N[C@H](C(C)C)CC(=O)N[C@H](C(C)C)CC(=O)N[C@H](c1ccc(cc1)N1C(=O)C(C)(C)N(C(C1=O)(C)C)[O-])CC(=O)N[C@H](C(C)C)CC(=O)N[C@H](Cc1c[nH]c2c1cccc2)CC(=O)N[C@H](Cc1c[nH]c2c1cccc2)CC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N)CCCCN)CCCCN)CCCCN)N |
Number of atoms | 619 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 343056 |
Visibility | Public |
Molecule Tags |
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