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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 | sugar |
Residue Name (RNME) | EC2A |
Formula | C156H260O130 |
IUPAC InChI Key | DCSKGTRDDIXJCB-NRSWIOHDSA-N |
IUPAC InChI | InChI=1S/C156H260O130/c157-1-27-105-53(183)79(209)131(235-27)262-106-28(2-158)237-133(81(211)55(106)185)264-108-30(4-160)239-135(83(213)57(108)187)266-110-32(6-162)241-137(85(215)59(110)189)268-112-34(8-164)243-139(87(217)61(112)191)270-114-36(10-166)245-141(89(219)63(114)193)272-116-38(12-168)247-143(91(221)65(116)195)274-118-40(14-170)249-145(93(223)67(118)197)276-120-42(16-172)251-147(95(225)69(120)199)278-122-44(18-174)253-149(97(227)71(122)201)280-124-46(20-176)255-151(99(229)73(124)203)282-126-48(22-178)257-153(101(231)75(126)205)284-128-50(24-180)259-155(103(233)77(128)207)286-130-52(26-182)260-156(104(234)78(130)208)285-129-51(25-181)258-154(102(232)76(129)206)283-127-49(23-179)256-152(100(230)74(127)204)281-125-47(21-177)254-150(98(228)72(125)202)279-123-45(19-175)252-148(96(226)70(123)200)277-121-43(17-173)250-146(94(224)68(121)198)275-119-41(15-171)248-144(92(222)66(119)196)273-117-39(13-169)246-142(90(220)64(117)194)271-115-37(11-167)244-140(88(218)62(115)192)269-113-35(9-165)242-138(86(216)60(113)190)267-111-33(7-163)240-136(84(214)58(111)188)265-109-31(5-161)238-134(82(212)56(109)186)263-107-29(3-159)236-132(261-105)80(210)54(107)184/h27-234H,1-26H2/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,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-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@@H]6[C@H](O[C@H](O[C@@H]7[C@H](O[C@H](O[C@@H]8[C@H](O[C@H](O[C@@H]9[C@H](O[C@H](O[C@@H]%10[C@H](O[C@H](O[C@@H]%11[C@H](O[C@H](O[C@@H]%12[C@H](O[C@H](O[C@@H]%13[C@H](O[C@H](O[C@@H]%14[C@H](O[C@H](O[C@@H]%15[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]%15O)CO)[C@H](O)[C@H]%14O)CO)[C@H](O)[C@H]%13O)CO)[C@H](O)[C@H]%12O)CO)[C@H](O)[C@H]%11O)CO)[C@H](O)[C@H]%10O)CO)[C@H](O)[C@H]9O)CO)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7O)CO)[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO |
Number of atoms | 546 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 598183 |
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.