| Molecule Type | heteromolecule |
| Residue Name (RNME) | JUG5 |
| Formula | C126H14 |
| IUPAC InChI Key | SXISQOHSBDJHFE-GFPOXJJTSA-N |
| IUPAC InChI | InChI=1S/C126H80/c1-15-2-17-4-19-6-21-7-20-5-18-3-16(1)30-43-29(15)44-31(17)46-33(19)48-35(21)49-34(20)47-32(18)45(30)59-72-57(43)71-58(44)73-60(46)75-62(48)77-63(49)76-61(47)74(59)88-101-86(72)99-85(71)100-87(73)102-89(75)104-91(77)105-90(76)103(88)117-121-109-94-80-65-51-36-22-8-23-10-25-12-27-14-28-13-26-11-24(9-22)38(51)53-40(26)55-42(28)56-41(27)54-39(25)52-37(23)50(36)64-78(65)92-106-93-79(64)66(52)81-68(54)83-70(56)84-69(55)82(67(53)80)96(109)111-98(84)112-97(83)110-95(81)108(93)120(114(100)118(106)113(99)119(107(92)94)115(101)121)116(102)122(110)124(104)126(112)125(105)123(111)117/h1-6,22,24-28,36,38-42,50-56,64-70,78-84,92-98,106-114,116,118-120,122-126H,7-14H2/t22-,24-,25+,26-,27+,28-,36+,38+,39-,40+,41-,42+,50+,51-,52+,53-,54+,55-,56+,64-,65+,66-,67+,68-,69+,70-,78-,79+,80-,81+,82-,83+,84-,92+,93-,94+,95-,96+,97-,98+,106+,107-,108+,109-,110+,111-,112+,113-,114+,116+,118-,119+,120-,122-,123+,124+,125-,126-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | C1[C@@H]2C[C@@H]3C[C@@H]4C[C@@H]5C[C@@H]6C[C@@H]7C[C@H]1[C@@H]1[C@@H]8[C@H]2[C@@H]2[C@H]3[C@@H]3[C@H]4[C@@H]4[C@H]5[C@@H]5[C@H]6[C@@H]6[C@H]7[C@H]1[C@@H]1[C@@H]7[C@H]8[C@@H]8[C@H]2[C@@H]2[C@H]3[C@@H]3[C@H]4[C@@H]4[C@H]5[C@@H]5[C@H]6[C@H]1[C@@H]1[C@@H]6[C@H]7[C@@H]7[C@H]8[C@@H]8[C@H]2[C@@H]2[C@H]3[C@@H]3[C@H]4[C@@H]4[C@H]5[C@H]1[C@@H]1[C@@H]5[C@H]6[C@@H]6[C@H]7[C@@H]7[C@H]8[C@@H]8[C@H]2[C@@H]2[C@H]3[C@@H]3[C@H]4[C@H]1[C@@H]1[C@@H]4[C@H]5[C@@H]5[C@H]6[C@@H]6[C@H]7[C@@H]7[C@H]8[C@@H]8[C@H]2[C@@H]2[C@H]3[C@H]1[C@H]1[C@H]3[C@@H]2[C@H]2[C@@H]8[C@H]8[C@@H]7[C@H]7[C@@H]6[C@H]6[C@@H]5[C@H]5[C@@H]4[C@@H]1[C@H]1[C@H]4[C@@H]3[C@H]3[C@@H]2[C@H]2[C@@H]8[C@H]8[C@@H]7[C@H]7[C@@H]6[C@H]6[C@@H]5[C@@H]1[C@H]1C[C@@H]4C[C@@H]3C[C@@H]2C[C@@H]8C[C@@H]7C[C@@H]6C1 |
| Number of atoms | 140 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 43276 |
| 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 | 11:25:34 (hh:mm:ss) |
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