Molecule Type | heteromolecule |
Residue Name (RNME) | UQ0A |
Formula | C60H20O20 |
IUPAC InChI Key | LBWLVZYTGHVLCS-BYIOPISXSA-N |
IUPAC InChI | InChI=1S/C60H52O20/c61-41-1-2-18-11-12-20-4-3-19-10-9(17(1)57(19,77)58(18,20)78)49(69)29(41)30-43(63)5-6-22-15-16-24-8-7-23-14-13(21(5)59(23,79)60(22,24)80)52(30,72)37(49)38-50(10,70)33-34(55(14,38)75)47(7,67)28-27(45(3,33)65)46(4,66)35-36(48(8,28)68)56(16,76)40(53(12,35)73)39-51(11,71)31-32(54(15,39)74)44(6,64)26(43)25(41)42(2,31)62/h1-28,37-40,61-80H/t1-,2+,3+,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+,37+,38-,39-,40+,41-,42+,43+,44-,45+,46-,47-,48+,49-,50+,51+,52+,53-,54-,55-,56+,57-,58+,59+,60- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@]12[C@H]3[C@H]4[C@]5([C@@H]2[C@H]2[C@]6([C@H]7[C@@H]1[C@]1([C@H]8[C@@H]3[C@]3([C@]9([C@@H]4[C@H]4[C@]%10([C@@H]5[C@H]5[C@]2(O)[C@H]2[C@@H]6[C@H]6[C@H]%11[C@@]7([C@@H]1[C@H]1[C@]7([C@@H]8[C@@H]3[C@H]3[C@H]8[C@@H]9[C@@H]4[C@]4([C@H]9[C@@H]%10[C@@]5([C@H]5[C@@H]2[C@]2([C@@]6([C@H]6[C@@H]%11[C@]1(O)[C@H]1[C@@H]7[C@]3(O)[C@H]3[C@@]8([C@@H]4[C@H]4[C@@]9([C@@H]5[C@@H]2[C@H]2[C@@H]6[C@@]1([C@@H]3[C@@]42O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O |
Number of atoms | 100 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 261889 |
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 | 0:06:52 (hh:mm:ss) |
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