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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) | OU4M |
Formula | C312H460N92O91S |
IUPAC InChI Key | MUCWURDJSJNKNM-YDBWVAKASA-N |
IUPAC InChI | InChI=1S/C312H476N92O91S/c1-33-158(19)252(397-296(482)227-75-56-105-403(227)307(493)219(113-171-58-36-35-37-59-171)387-287(473)216(125-243(434)435)381-274(460)191(66-44-48-97-333-169(30)412)363-283(469)209(118-178-133-328-147-348-178)378-282(468)208(115-175-130-339-188-63-41-39-61-185(175)188)375-284(470)210(119-179-134-329-148-349-179)377-276(462)199(88-93-242(432)433)367-293(479)223-71-53-102-400(223)239(427)141-345-267(453)214(123-232(318)420)379-285(471)211(120-180-135-330-149-350-180)376-270(456)189(64-42-46-95-331-167(28)410)357-235(423)137-341-262(448)205(111-172-76-80-182(414)81-77-172)360-238(426)140-343-264(450)207(114-174-129-338-187-62-40-38-60-184(174)187)374-261(447)186(313)117-177-132-327-146-347-177)302(488)355-162(23)258(444)373-212(121-230(316)418)265(451)344-139-237(425)359-196(87-92-241(430)431)275(461)362-192(68-50-99-335-310(320)321)272(458)365-197(84-89-228(314)416)278(464)390-222(144-407)309(495)404-106-57-74-226(404)295(481)394-249(155(13)14)300(486)385-217(126 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC1=[N]=CNC1)C=O)CC(=O)N)CC(=O)N)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=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]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CC1=[N]=CNC1)N)CCCCNC(=O)C)CC1=[N]=CNC1)CC(=O)N)CCC(=O)O)CC1=[N]=CNC1)C[C@@H]1C=[N]=CN |
Number of atoms | 956 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 328310 |
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.