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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) | SBRI |
Formula | C168H251N3O122 |
IUPAC InChI Key | ZTKFGCCKQNYZTE-AVMFCZLGSA-N |
IUPAC InChI | InChI=1S/C168H251N3O122/c1-22-23-24-25-26-27-28-29-30-31-32-33-34-36-126-37-35-38-127(83-126)254-105-128(293-150(195)253-82-81-250-147(192)247-76-75-244-144(189)241-70-69-238-141(186)235-64-63-232-138(183)229-58-57-226-135(180)225-54-56-228-137(182)231-60-62-234-140(185)237-66-68-240-143(188)243-72-74-246-146(191)249-78-80-252-149(194)258-88-109(5)278-154(199)262-92-113(9)282-158(203)266-96-117(13)286-162(207)270-100-121(17)290-166(211)274-104-125(21)292-168(213)272-102-123(19)288-164(209)268-98-119(15)284-160(205)264-94-115(11)280-156(201)260-90-111(7)276-152(197)256-86-107(3)173)84-170-40-39-169-41-42-171-129(174)214-43-44-215-130(175)216-45-46-217-131(176)218-47-48-219-132(177)220-49-50-221-133(178)222-51-52-223-134(179)224-53-55-227-136(181)230-59-61-233-139(184)236-65-67-239-142(187)242-71-73-245-145(190)248-77-79-251-148(193)257-87-108(4)277-153(198)261-91-112(8)281-157(202)265-95-116(12)285-161(206)269-99-120(16)289-165(210)273-103-124(20)291-167(212)271-101-122(18)287-163(208)267-97-118(14)283-159(204)263-93-114(10)279-155(200)259-89-110(6)275-151(196)255-85-106(2)172/h27-28,35,37-38,83,106-125,128,169-170,172-173H,22-26,29-34,36,39-82,84-105H2,1-21H3,(H,171,174)/b28-27+/t106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,128-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCC/C=C/CCCCCCCc1cccc(c1)OC[C@H](OC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](O)C)C)C)C)C)C)C)C)C)C)CNCCNCCNC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](O)C)C)C)C)C)C)C)C)C)C |
Number of atoms | 544 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1249905 |
Visibility | Public |
Molecule Tags |
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