Molecule Type | heteromolecule |
Residue Name (RNME) | Q009 |
Formula | C65H6O4 |
IUPAC InChI Key | SDBCRCREQIHJFF-LSKLCRDRSA-N |
IUPAC InChI | InChI=1S/C65H64O4/c1-68-61(66)65(62(67)69-2)63-57-49-41-31-21-13-5-3-4-7-11-9(5)17-25-19(11)29-23-15(7)16-8(4)12-10-6(3)14(13)22-28-18(10)26-20(12)30-24(16)34-33(23)43-37(29)47-39(25)45(35(41)27(17)21)53(57)55(47)59-51(43)52-44(34)38(30)48-40(26)46-36(28)42(32(22)31)50(49)58(63)54(46)56(48)60(52)64(59,63)65/h3-60H,1-2H3/t3-,4+,5-,6+,7+,8-,9-,10+,11+,12-,13+,14-,15-,16+,17-,18+,19+,20-,21-,22+,23+,24-,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-,63-,64+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)C1(C(=O)OC)[C@]23[C@@]41[C@@H]1[C@@H]5[C@@H]6[C@H]4[C@@H]4[C@@H]7[C@H]2[C@@H]2[C@@H]8[C@H]3[C@@H]3[C@H]1[C@H]1[C@H]9[C@@H]3[C@H]3[C@@H]8[C@H]8[C@H]%10[C@@H]2[C@H]2[C@@H]7[C@H]7[C@@H]4[C@H]4[C@@H]6[C@H]6[C@H]%11[C@@H]5[C@@H]1[C@@H]1[C@H]%11[C@@H]5[C@@H]%11[C@H]6[C@H]4[C@@H]4[C@H]7[C@@H]6[C@H]2[C@H]%10[C@@H]2[C@@H]7[C@H]8[C@H]3[C@@H]3[C@H]9[C@H]1[C@H]1[C@@H]3[C@@H]7[C@H]3[C@@H]2[C@@H]6[C@@H]4[C@@H]%11[C@H]3[C@@H]51 |
Number of atoms | 75 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335768 |
Visibility | Public |
Molecule Tags |
Generating ...
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No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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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 | 0:06:41 (hh:mm:ss) |
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