C22H36Cl10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BUPZ
FormulaC22H36Cl10
IUPAC InChI Key
FVBMDJFBYNLELS-MVOSXUASSA-N
IUPAC InChI
InChI=1S/C22H36Cl10/c1-3-14(24)5-16(26)7-18(28)9-20(30)11-22(32)12-21(31)10-19(29)8-17(27)6-15(25)4-13(2)23/h13-22H,3-12H2,1-2H3/t13-,14+,15+,16+,17+,18+,19-,20+,21-,22-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[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
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID1719592
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Processing Information

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:04:01 (hh:mm:ss)

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