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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) | 83DK |
| Formula | C414H40O80 |
| IUPAC InChI Key | FUQKHEQEENUXIL-KTDPODOGSA-N |
| IUPAC InChI | None |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O[C@]12[C@@H]3C4=C5C6=C2C2=C7[C@H]8C1=C1[C@@]9%10[C@@]3(O9)C3=[C-]C4=[C-][C@@]4([C@H]5C5=C(C=[C-]4)[C-]=[C-][C@@H]4[C@]95[C@]6([C@]56[C@@]2(O)[C@]2%11[C@]%12([C@@H]7[C@@]7(C%13=C8C8=C%14[C-]%15=C%13[C@]%13%16O[C@]%17%16[C@H]7[C-]7([C@@H]%12C%12=C%16[C@]%18%19[C@]7(c7c%17c%17[C@H]%20[C@]%13([C@H]%13[C@H]%15[C@]%15%21[C@@]%22([C@@]%23%14[C@]%14([C@@H]([C@]18O)[C@@]1([C-]%10[C-](=[CH-2]C8=C1[C@H]1[C@H]%14C%10=C%14[C@]%24%25[C@@]1(C(=[C-]8)[C-]1O[C@]81[C@@]%25(O)C1=C%25C(=[C-]C%26=[C-]C%27=C%28[C-]%29=C%26[C@@]%26%25[C@]%25(C%30=[C-]1[C-]%14=C1C(=C%22%10)[C@H]%10[C@@]%21(O%15)C%14=C%13[C@@]%13%15[C-]%20[C@]%20([C@]%21%22c%17c%17c7[C@H]7[C@@]%19(O%18)[C-]%18=C%19C%31=C%32[C@@]%33([C@H]%34[C@]([C@]%35%17O[C-]%17%35[C@@]%22(O%21)C%21=C%22[C@@H]%20[C@@H]%20[C-]%15(O%13)C%13=C%14c%14c%10c%10[C@@]%151O[C@]%30%15[C-]1[C@@H]%15c%10c%10c%14C%14=C%30[C@@H]%35[C-]%10(O)[C@H]%10[C@@]%15(O)[C@@H]%15[C@]%36%37[C@@]1([C@H]%25[C@@]1%29O[C@]%251[C@@H]%37[C@H]1C%29=C%15C%15=C%10[C@@]%10%37[C@@]%35(O%10)[C-]%10=C%35C%38=C%37C%37=C%15[C@]%15%39[C-]%29[C@@]([C@H]%29[C@@]1(C1=C(C%40=[C-][CH2-2][CH-][C-]([CH2-2]%27)([C@@]%40([C@H]%28[C@@]%251O)O)O)[C-]=[C-]%29)O)(O)[C-]=[C-][C@@]%39(O%15)[C@]1%15[C@@]%37([C-]%25=C%38C%27=C%28C%29=C([C-]=[C-]C%28=C%25[C-]=[C-]%15)[C@@H]%15[C@]%25([C@H]%28C%29=C%29[C@]%27([C@]%27%35[C@@]%35(c%37c%10c%30c%10[C@@H]([C@@]%13%14O)[C-]%20(O)[C-]%13=C%22[C@H]%14[C@@]%20([C-]%21C%21=C%22[C-]%30=C(C%34=C%17%21)[C@@H]%17C%33=C%21[C@H]%33[C@@H]%32[C@@]%32([C@@H]%19[C@]%19%34[C@]%38(C%18=C%16[C@]%16%18C%39=[C-](C%40=C([C-]%11=C%12%39)[C@@]6(O5)[C@H]4[C-]=[C-]%40)[C-]=[C-][C@@]%18(O%16)[C@@H]%38[C-]=[C-]C%34=C4[C@H]%32[C@@]56[C@@]%33(O5)C5=C%11[C@@]%21([C@@]%12%16[C@]%17([C@H]%17[C@H]%30C%18=C%21[C@@]%30%22[C@]%20(O%30)c%20c%22[C@]%14(C%14=C%13c%10c%37C%10=C%13[C-]%35[C@@]%29(O)C%29=C%28[C@H]%28[C@@]%30%32[C@@]%33%34[C@@]%29(C%13=C%13[C@]%29([C@@]%14%10O%29)c%22c%10c%14c%20[C@@H]%21[C-]%20([C@]%21%22[C-]%18(C%18=C%29[C@@]%35%37C%38=[C-]([C-]%17%18)[C@]%16(O%12)[C@H]%12[C@@]%11(O)C%11=C%16[C@@H]5[C@]5([C@]6([C-]=[C-]4)O5)[CH-][C-]=C%16[C@@]45C6=C%11[C@@H]%11[C-]%16%12[C@]%38(O%16)C%12=C%16[C@@]%11(O)C%11=C6C(=[C-][C-]5O4)C=[C-][C@]%11([CH-]C%16=[CH-2]C4=C%12[C]5%37(O%35)O[C-]65C5=C%29[C@H]%22[C-]%11[C@@]%12%16C%20=C%14C%14=C%17[C@@]%10([C-]%13=C%33C%10=C%17[C@@]%13%17C%18=C%14[C@]%16(O%12)[C@H]%12[C-]%14%16[C@@]%11([C@H]5C(=[C-][C@]%16(O%14)[CH2-2][C-]5=C%12[C@@H]%18[C@@]%11%12[C@@]%14([C@]%17(O%13)C%13=C%10[C@]%32(O%30)C%10=C%16[C@@]%13(O)[C-]%13=C%14C(=[CH-2]C%14=C%13C%13=C%16[C@@H]%16[C@@]%17%18[C@]%10(C%28=C%25C(=C%18[CH2-2][C-]=C%16[C@@H]%10[C@]%13(O)C(=[C-]%14)[CH-][C-]=[C-]%10)[C-]=[C-]%15)O%17)[CH-][C@@H]%12[CH-]5)O%11)[C-2](=C6[CH-]4)O)O)O)O)O%21)O)O%34)O)O)O)O%19)O)O)O%27)O)O)O1)O%36)([C@@H]7%31)O)O)O)O%26)[CH-]8)O%24)[CH2-2]3)O)O%23)O)O)O)O)O)O2)O9)O |
| Number of atoms | 534 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 355853 |
| Visibility | Public |
| Molecule Tags |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
