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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) | SUYP |
Formula | C182H290O111 |
IUPAC InChI Key | FYQAQBUMSHSGPT-JJQOHTFZSA-N |
IUPAC InChI | InChI=1S/C182H290O111/c1-107(183)145(185)258-111(5)149(189)262-115(9)153(193)266-119(13)157(197)270-123(17)161(201)274-127(21)165(205)278-131(25)169(209)282-135(29)173(213)286-139(33)177(217)290-143(37)181(221)292-141(35)179(219)288-137(31)175(215)284-133(27)171(211)280-129(23)167(207)276-125(19)163(203)272-121(15)159(199)268-117(11)155(195)264-113(7)151(191)260-109(3)147(187)256-105-103-254-101-99-252-97-95-250-93-91-248-89-87-246-85-83-244-81-79-242-77-75-240-73-71-238-69-67-236-65-63-234-61-59-232-57-55-230-53-51-228-49-47-226-45-43-224-41-39-223-40-42-225-44-46-227-48-50-229-52-54-231-56-58-233-60-62-235-64-66-237-68-70-239-72-74-241-76-78-243-80-82-245-84-86-247-88-90-249-92-94-251-96-98-253-100-102-255-104-106-257-148(188)110(4)261-152(192)114(8)265-156(196)118(12)269-160(200)122(16)273-164(204)126(20)277-168(208)130(24)281-172(212)134(28)285-176(216)138(32)289-180(220)142(36)293-182(222)144(38)291-178(218)140(34)287-174(214)136(30)283-170(210)132(26)279-166(206)128(22)275-162(202)124(18)271-158(198)120(14)267-154(194)116(10)263-150(190)112(6)259-146(186)108(2)184/h107-144,183-184H,39-106H2,1-38H3/t107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@H](C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](O)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](O)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C |
Number of atoms | 583 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 458800 |
Visibility | Public |
Molecule Tags |
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