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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 | nucleic acid |
Residue Name (RNME) | 2G4V |
Formula | C180H202N40O161P20 |
IUPAC InChI Key | KFGHJSHSHSFTJD-XZHGCGNCSA-N |
IUPAC InChI | InChI=1S/C180H222N40O161P20/c221-81-1-21-201(161(262)181-81)141-102(242)101(241)61(343-141)41-324-383(285,286)364-123-63(345-143(104(123)244)203-23-3-83(223)183-163(203)264)43-326-385(289,290)366-125-65(347-145(106(125)246)205-25-5-85(225)185-165(205)266)45-328-387(293,294)368-127-67(349-147(108(127)248)207-27-7-87(227)187-167(207)268)47-330-389(297,298)370-129-69(351-149(110(129)250)209-29-9-89(229)189-169(209)270)49-332-391(301,302)372-131-71(353-151(112(131)252)211-31-11-91(231)191-171(211)272)51-334-393(305,306)374-133-73(355-153(114(133)254)213-33-13-93(233)193-173(213)274)53-336-395(309,310)376-135-75(357-155(116(135)256)215-35-15-95(235)195-175(215)276)55-338-397(313,314)378-137-77(359-157(118(137)258)217-37-17-97(237)197-177(217)278)57-340-399(317,318)380-139-79(361-159(120(139)260)219-39-19-99(239)199-179(219)280)59-342-401(321,322)381-140-80(362-160(121(140)261)220-40-20-100(240)200-180(220)281)60-341-400(319,320)379-138-78(360-158(119(138)259)218-38-18-98(238)198-178(218)279 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=c1ccn(c(=O)[nH]1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])O)n1ccc(=O)[nH]c1=O)[O-])O)n1ccc(=O)[nH]c1=O)[O-])O)n1ccc(=O)[nH]c1=O)[O-])O)n1ccc(=O)[nH]c1=O)[O-])O)n1ccc(=O)[nH]c1=O)[O-])O)n1ccc(=O)[nH]c1=O)[O-])O)n1ccc(=O)[nH]c1=O)[O-])O)n1ccc(=O)[nH]c1=O)[O-])O)n1ccc(=O)[nH]c1=O)[O-])CO[P@@](=O)(O[C@@H]1[C@@H](CO[P@@](=O)(O[C@@H]2[C@@H](CO[P@@](=O)(O[C@@H]3[C@@H](CO[P@@](=O)(O[C@@H]4[C@@H](CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O[C@@H]6[C@@H](CO[P@@](=O)(O[C@@H]7[C@@H](CO[P@@](=O)(O[C@@H]8[C@@H](CO[P@@](=O)(O[C@@H]9[C@@H](CO[P@@](=O)(O)[O-])O[C@H]([C@@H]9O)n9ccc(=O)[nH]c9=O)[O-])O[C@H]([C |
Number of atoms | 603 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 328709 |
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.