cucurbit[6]uril | C36H36N24O12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)94VE
FormulaC36H36N24O12
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 Namecucurbit[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 atoms108
Net Charge0
Forcefieldmultiple
Molecule ID536830
ChemSpider ID21489945
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time0:04:17 (hh:mm:ss)

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