Molecule Type | heteromolecule |
Residue Name (RNME) | ZQ1G |
Formula | C60H60 |
IUPAC InChI Key | YQYDAQAAMDZRAA-KANFWIOQSA-N |
IUPAC InChI | InChI=1S/C60H60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59/h1-60H/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+,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- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [C@H]12[C@@H]3[C@@H]4[C@@H]5[C@H]1[C@H]1[C@H]6[C@H]7[C@@H]5[C@H]5[C@H]8[C@@H]4[C@H]4[C@H]9[C@@H]3[C@H]3[C@H]%10[C@@H]2[C@H]2[C@@H]1[C@H]1[C@@H]6[C@H]6[C@H]%11[C@@H]7[C@@H]5[C@H]5[C@H]7[C@@H]8[C@@H]4[C@H]4[C@H]8[C@@H]9[C@@H]3[C@H]3[C@H]9[C@@H]%10[C@@H]2[C@H]2[C@@H]1[C@H]1[C@@H]6[C@H]6[C@@H]%11[C@@H]5[C@H]5[C@@H]7[C@@H]4[C@H]4[C@@H]8[C@@H]3[C@H]3[C@@H]9[C@@H]2[C@@H]1[C@H]1[C@@H]6[C@@H]5[C@@H]4[C@@H]31 |
Number of atoms | 120 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 327858 |
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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