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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) | OC0O |
Formula | C161H280N2O88P4 |
IUPAC InChI Key | ARUJOQFJEFKCFA-JOKKJJEISA-N |
IUPAC InChI | InChI=1S/C161H290N2O88P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)225-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)234-139-112(163-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)224-107(183)67-61-55-49-43-36-30-24-18-12-6)148(222-85-103-119(193)138(233-109(185)70-88(174)64-58-52-46-40-33-27-21-15-9-3)111(149(231-103)251-255(218,219)220)162-105(181)69-87(173)63-57-51-45-39-32-26-20-14-8-2)232-104(137(139)248-252(209,210)211)86-223-160(158(205)206)74-97(245-161(159(207)208)73-91(175)113(187)132(246-161)93(177)76-165)136(135(247-160)95(179)78-167)238-154-129(203)142(145(249-253(212,213)214)133(236-154)94(178)77-166)242-155-130(204)143(146(250-254(215,216)217)134(237-155)96(180)84-221-150-125(199)122(196)124(198)131(235-150)92(176)75-164)241-153-128(202)140(117(191)101(82-171)228-153)239-157-147(141(118(192)102(83-172)230-157)240-151-126(200)120(194)114(188)98(79-168)226-151)244-156-144(123(197)116(190)100(81-170)229-156)243-152-127(201)121(195)115(189)99(80-169)227-152/h87-104,111-157,164-180,187-204H,7-86H2,1-6H3,(H,162,181)(H,163,182)(H,205,206)(H,207,208)(H2,209,210,211)(H2,212,213,214)(H2,215,216,217)(H2,218,219,220)/t87-,88-,89-,90-,91-,92+,93-,94+,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,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-,145-,146-,147-,148-,149-,150+,151+,152-,153-,154-,155-,156-,157-,160-,161-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@H]([C@H](O3)[C@@H](CO)O)O)C(=O)O)[C@H]([C@H](O2)[C@@H](CO)O)O[C@H]2O[C@H]([C@H](CO)O)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H]([C@H](CO[C@H]3O[C@H]([C@H](CO)O)[C@H]([C@@H]([C@@H]3O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)OP(=O)(O)O)OP(=O)(O)O)C(=O)O)O[C@H]([C@@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC[C@H]1O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC |
Number of atoms | 535 |
Net Charge | -10 |
Forcefield | multiple |
Molecule ID | 569984 |
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.