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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) | VO4S |
Formula | C168H282O148 |
IUPAC InChI Key | NVRSLPYCIPJZFP-XKWXLORXSA-N |
IUPAC InChI | InChI=1S/C168H282O148/c1-24-39(182)47(190)64(207)137(269-24)278-80-29(176)8-165(159(252)253,311-82(80)31(178)10-169)312-92-77(220)146(283-87-59(202)70(213)143(299-108(87)127(235)236)282-86-58(201)62(205)135(251)276-107(86)126(233)234)302-113(132(245)246)105(92)297-145-72(215)61(204)89(110(301-145)129(239)240)287-153-102(294-156-118(223)162(18-174,20-267-156)315-148-76(219)85(41(184)26(3)271-148)281-158-121(168(259,161(256)257)28(5)273-158)308-151-99(266-23-167(261-7)117(222)46(189)36(12-171)310-167)73(216)83(37(13-172)275-151)279-150-100(44(187)34(181)17-264-150)292-138-65(208)48(191)40(183)25(2)270-138)74(217)91(111(304-153)130(241)242)286-144-71(214)60(203)88(109(300-144)128(237)238)284-147-78(221)93(313-166(160(254)255)9-30(177)81(115(314-166)134(249)250)277-136-63(206)42(185)32(179)15-262-136)106(114(303-147)133(247)248)298-154-103(75(218)90(112(305-154)131(243)244)285-140-67(210)50(193)53(196)94(288-140)122(225)226)295-157-119(224)163(19-175,21-268-157)316-155-116(306-142-69(212)52(195)55(198)96(290-142)124(229)230)104(296-141-68(211)51(194)54(197)95(289-141)123(227)228)79(27(4)272-155)265-22-164(258)120(307-149-98(260-6)43(186)33(180)16-263-149)84(38(14-173)309-164)280-152-101(57(200)56(199)97(291-152)125(231)232)293-139-66(209)49(192)45(188)35(11-170)274-139/h24-161,169-259H,8-23H2,1-7H3/t24-,25-,26-,27-,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-,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146-,147-,148+,149+,150+,151+,152-,153-,154+,155+,156-,157-,158-,162-,163-,164-,165-,166+,167-,168+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]([C@@H]1O[C@](O[C@@H]2[C@@H](O[C@@H]3O[C@H](C(O)O)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H](C(O)O)[C@@H]([C@H]([C@@H]3O[C@@H]3OC[C@]([C@H]3O)(CO)O[C@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O[C@@H]3O[C@H]([C@]([C@H]3O[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3OC[C@]3(OC)O[C@H]([C@@H]([C@H]3O)O)CO)O)O[C@H]3OC[C@@H]([C@H]([C@@H]3O[C@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O)O)O)O)(O)C(O)O)C)O)O)O[C@@H]3O[C@H](C(O)O)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H](C(O)O)[C@@H]([C@H]([C@@H]3O)O[C@@]3(C[C@H](O)[C@H]([C@@H](O3)C(O)O)O[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)C(O)O)O[C@@H]3O[C@H](C(O)O)[C@H]([C@@H]([C@H]3O[C@@H]3OC[C@]([C@H]3O)(CO)O[C@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O[C@H]3O[C@@H](C(O)O)[C@@H]([C@H]([C@@H]3O)O)O)O[C@H]3O[C@@H](C(O)O)[C@@H]([C@H]([C@@H]3O)O)O)OC[C@]3(O)O[C@H]([C@@H]([C@H]3O[C@H]3OC[C@@H]([C@H]([C@@H]3OC)O)O)O[C@H]3O[C@@H](C(O)O)[C@@H]([C@H]([C@@H]3O[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)O)O)CO)O)O[C@@H]3O[C@H](C(O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@@H](O[C@@H]([C@H]2O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)C(O)O)C(O)O)C(O)O)(C[C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)C(O)O)O |
Number of atoms | 598 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 591685 |
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.