Molecule Type | heteromolecule |
Residue Name (RNME) | 94VE |
Formula | C36H36N24O12 |
IUPAC InChI Key | MSBXTPRURXJCPF-DQWIULQBSA-N |
IUPAC InChI | InChI=1S/C36H36N24O12/c61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63/h13-24H,1-12H2/t13-,14+,15+,16-,17-,18+,19+,20-,21-,22+,23+,24- |
IUPAC Name | |
Common Name | cucurbit[6]uril |
Canonical SMILES (Daylight) | O=C1N2CN3C(=O)N4[C@@H]5[C@H]3N3CN6[C@H]2[C@@H]2N1CN1C(=O)N7[C@H]8[C@@H]1N(CN2C6=O)C(=O)N8CN1[C@@H]2N(C7)C(=O)N6[C@@H]2N(C1=O)CN1[C@@H]2N(C6)C(=O)N6CN7C(=O)N(C4)[C@@H]4N(CN5C3=O)C(=O)N([C@H]74)CN([C@H]26)C1=O |
Number of atoms | 108 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 536830 |
ChemSpider ID | 21489945 |
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 | 0:04:17 (hh:mm:ss) |
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