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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 | 0:00:01 (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | EL71 |
Formula | C200H362N40O40 |
IUPAC InChI Key | NUAVEKYQYFNLML-MEAMVNIUSA-N |
IUPAC InChI | InChI=1S/C200H362N40O40/c1-122(162(242)202(4)5)84-124(164(244)204(8)9)86-126(166(246)206(12)13)88-128(168(248)208(16)17)90-130(170(250)210(20)21)92-132(172(252)212(24)25)94-134(174(254)214(28)29)96-136(176(256)216(32)33)98-138(178(258)218(36)37)100-140(180(260)220(40)41)102-142(182(262)222(44)45)104-144(184(264)224(48)49)106-146(186(266)226(52)53)108-148(188(268)228(56)57)110-150(190(270)230(60)61)112-152(192(272)232(64)65)114-154(194(274)234(68)69)116-156(196(276)236(72)73)118-158(198(278)238(76)77)120-160(200(280)240(80)81)121-159(199(279)239(78)79)119-157(197(277)237(74)75)117-155(195(275)235(70)71)115-153(193(273)233(66)67)113-151(191(271)231(62)63)111-149(189(269)229(58)59)109-147(187(267)227(54)55)107-145(185(265)225(50)51)105-143(183(263)223(46)47)103-141(181(261)221(42)43)101-139(179(259)219(38)39)99-137(177(257)217(34)35)97-135(175(255)215(30)31)95-133(173(253)213(26)27)93-131(171(251)211(22)23)91-129(169(249)209(18)19)89-127(167(247)207(14)15)87-125(165(245)205(10)11)85-123(1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C([C@H](C[C@H](C(=O)N(C)C)C[C@H](C(=O)N(C)C)C[C@H](C(=O)N(C)C)C[C@H](C(=O)N(C)C)C[C@H](C(=O)N(C)C)C[C@H](C(=O)N(C)C)C[C@H](C(=O)N(C)C)C[C@H](C(=O)N(C)C)C[C@H](C(=O)N(C)C)C[C@H](C(=O)N(C)C)C[C@H](C(=O)N(C)C)C[C@H](C(=O)N(C)C)C[C@H](C(=O)N(C)C)C[C@H](C(=O)N(C)C)C[C@H](C(=O)N(C)C)C[C@H](C(=O)N(C)C)C[C@H](C(=O)N(C)C)C[C@H](C(=O)N(C)C)CCC(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C[C@@H](C(=O)N(C)C)C)N(C)C |
Number of atoms | 642 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 312237 |
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.