Molecule Type | heteromolecule |
Residue Name (RNME) | J3E6 |
Formula | C76H52O46 |
IUPAC InChI Key | LRBQNJMCXXYXIU-PPKXGCFTSA-N |
IUPAC InChI | InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1 |
IUPAC Name | |
Common Name | Tannicacid,beta |
Canonical SMILES (Daylight) | Oc1cc(cc(c1O)OC(=O)c1cc(c(c(O)c1)O)O)C(=O)O[C@@H]1[C@@H](OC(=O)c2cc(c(c(c2)OC(=O)c2cc(c(c(c2)O)O)O)O)O)[C@@H](O[C@@H]([C@H]1OC(=O)c1cc(c(c(c1)O)O)OC(=O)c1cc(c(c(c1)O)O)O)COC(=O)c1cc(c(c(c1)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)OC(=O)c1cc(c(c(c1)O)O)O |
Number of atoms | 174 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 306493 |
ChemSpider ID | 17286569 |
Visibility | Public |
Molecule Tags |
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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 | Completed |
Total Processing Time | 2:02:20 (hh:mm:ss) |
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