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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) | CHPX |
Formula | C225H392O60 |
IUPAC InChI Key | TXYNYBMWBLGDBK-JZUZQQMGSA-N |
IUPAC InChI | InChI=1S/C225H392O60/c1-61-76-91-106-123-211(31,32)196(241)257-139-122-168(258-154(17)227)171(273-198(243)213(35,36)125-108-93-78-63-3)141-172(260-156(19)229)185(275-200(245)215(39,40)127-110-95-80-65-5)143-174(262-158(21)231)187(277-202(247)217(43,44)129-112-97-82-67-7)145-176(264-160(23)233)189(279-204(249)219(47,48)131-114-99-84-69-9)147-178(266-162(25)235)191(281-206(251)221(51,52)133-116-101-86-71-11)149-180(268-164(27)237)193(283-208(253)223(55,56)135-118-103-88-73-13)151-182(270-166(29)239)195(285-210(255)225(59,60)137-120-105-90-75-15)152-183(271-167(30)240)194(284-209(254)224(57,58)136-119-104-89-74-14)150-181(269-165(28)238)192(282-207(252)222(53,54)134-117-102-87-72-12)148-179(267-163(26)236)190(280-205(250)220(49,50)132-115-100-85-70-10)146-177(265-161(24)234)188(278-203(248)218(45,46)130-113-98-83-68-8)144-175(263-159(22)232)186(276-201(246)216(41,42)128-111-96-81-66-6)142-173(261-157(20)230)184(274-199(244)214(37,38)126-109-94-79-64-4)140-170(259-155(18)228)169(121-138-256-153(16)226)272-197(242)212(33,34)124-107-92-77-62-2/h168-195H,61-152H2,1-60H3/t168-,169+,170-,171+,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184+,185+,186+,187+,188+,189+,190+,191+,192+,193+,194+,195+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCC(C(=O)O[C@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@H](OC(=O)C)CCOC(=O)C(CCCCCC)(C)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)C[C@H]([C@@H](OC(=O)C(CCCCCC)(C)C)C[C@H]([C@@H](OC(=O)C(CCCCCC)(C)C)C[C@H]([C@@H](OC(=O)C(CCCCCC)(C)C)C[C@H]([C@@H](OC(=O)C(CCCCCC)(C)C)CCOC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C |
Number of atoms | 677 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 350956 |
Visibility | Public |
Molecule Tags |
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