C40H62Cl20 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I616
FormulaC40H62Cl20
IUPAC InChI Key
FSZKUZZAZMUEHR-OZVCCHILSA-N
IUPAC InChI
InChI=1S/C40H62Cl20/c1-22(42)4-24(44)6-26(46)8-28(48)10-30(50)12-32(52)14-34(54)16-36(56)18-38(58)20-40(60)21-39(59)19-37(57)17-35(55)15-33(53)13-31(51)11-29(49)9-27(47)7-25(45)5-23(43)2-3-41/h22-40H,2-21H2,1H3/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32-,33+,34-,35+,36-,37+,38-,39+,40-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClCC[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](Cl)C)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
Number of atoms122
Net Charge0
Forcefieldmultiple
Molecule ID1719531
Visibility Public
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1H NMR Spectrum

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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:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:04:38 (hh:mm:ss)

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