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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) | UJOU |
Formula | C259H488N15O62S |
IUPAC InChI Key | IHVQATFGGGMUJQ-SEPJKMLASA-N |
IUPAC InChI | InChI=1S/C259H488N15O62S/c1-92-107-138-307-201(276)199(16)169-231(17,202(277)322-153-123-260(46,47)48)170-232(18,203(278)308-139-108-93-2)171-245(31,217(292)323-154-124-261(49,50)51)172-233(19,204(279)309-140-109-94-3)173-246(32,218(293)324-155-125-262(52,53)54)174-234(20,205(280)310-141-110-95-4)175-247(33,219(294)325-156-126-263(55,56)57)176-235(21,206(281)311-142-111-96-5)177-248(34,220(295)326-157-127-264(58,59)60)178-236(22,207(282)312-143-112-97-6)179-249(35,221(296)327-158-128-265(61,62)63)180-237(23,208(283)313-144-113-98-7)181-250(36,222(297)328-159-129-266(64,65)66)182-238(24,209(284)314-145-114-99-8)183-251(37,223(298)329-160-130-267(67,68)69)184-239(25,210(285)315-146-115-100-9)185-252(38,224(299)330-161-131-268(70,71)72)186-240(26,211(286)316-147-116-101-10)187-253(39,225(300)331-162-132-269(73,74)75)188-241(27,212(287)317-148-117-102-11)189-254(40,226(301)332-163-133-270(76,77)78)190-242(28,213(288)318-149-118-103-12)191-255(41,227(302)333-164-134-271(79,80)81)192-243(29, |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCOC(=O)[C@](C[C@](C(=O)OCC[N+](C)(C)C)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCC[N+](C)(C)C)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCC[N+](C)(C)C)(C[C@](C(=O)OCCCC)(C[C@@](C(=O)OCC[N+](C)(C)C)(C[C@](C(=O)OCCCC)(C[C@@](C(=O)OCC[N+](C)(C)C)(C[C@@](C(=O)OCCCC)(C[C@@](C(=O)OCC[N+](C)(C)C)(C[C@](C(=O)OCCCC)(C[C@](C(=O)OCC[N+](C)(C)C)(C[C@@H](C(=O)OCCCC)C)C)C)C)C)C)C)C)C)C)C)C)C)C)(C[C@@](C(=O)OCC[N+](C)(C)C)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCC[N+](C)(C)C)(C[C@](C(=O)OCCCC)(C[C@](C(=O)OCC[N+](C)(C)C)(C[C@@](C(=O)OCCCC)(C[C@@](C(=O)OCC[N+](C)(C)C)(C[C@](C(=O)OCCCC)(C[C@](C(=O)OCC[N+](C)(C)C)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCC[N+](C)(C)C)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCC[N+](C)(C)C)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCC[N+](C)(C)C)(CSCCC(=O)OC)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C |
Number of atoms | 825 |
Net Charge | 15 |
Forcefield | multiple |
Molecule ID | 308454 |
Visibility | Public |
Molecule Tags |
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