cucurbit[8]uril | C48H48N32O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AIQI
FormulaC48H48N32O16
IUPAC InChI Key
CONWISUOKHSUDR-LBCLZKRDSA-N
IUPAC InChI
InChI=1S/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-
IUPAC Name
Common Namecucurbit[8]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)N6[C@@H]2N(C1=O)CN1[C@@H]2N(C6)C(=O)N6CN7C(=O)N8CN9C(=O)N(C4)[C@@H]4N(CN5C3=O)C(=O)N([C@H]94)CN3[C@@H]8[C@@H]7N(C3=O)CN([C@H]26)C1=O
Number of atoms144
Net Charge0
Forcefieldmultiple
Molecule ID2051500
ChemSpider ID21431197
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:10:06 (hh:mm:ss)

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