C36H44ClN2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TGP1
FormulaC36H44ClN2
IUPAC InChI Key
PLBUSVARZPZJOR-WDZWBECQSA-N
IUPAC InChI
InChI=1S/C36H45ClN2/c1-7-24-38-30-18-11-9-16-28(30)35(3,4)32(38)22-20-26-14-13-15-27(34(26)37)21-23-33-36(5,6)29-17-10-12-19-31(29)39(33)25-8-2/h9-12,16-23,34H,7-8,13-15,24-25H2,1-6H3/b26-20-,27-21+,32-22+,33-23+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc2c(c1)N(CCC)/C(=C/C=C\1/CCC/C(=C\C=C/3\N(CCC)c4ccccc4C3(C)C)/[C@H]1Cl)/C2(C)C
Number of atoms83
Net Charge1
Forcefieldmultiple
Molecule ID364909
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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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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Data

Current Processing StateCompleted
Total Processing Time0:14:41 (hh:mm:ss)

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