C31H27Cl2N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YYQN
FormulaC31H27Cl2N3O2
IUPAC InChI Key
IIRLQKAXFLUXFI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C31H27Cl2N3O2/c1-4-36(5-2)21-9-6-18-12-24(30(37)38-29(18)15-21)31(3,25-16-34-27-10-7-19(32)13-22(25)27)26-17-35-28-11-8-20(33)14-23(26)28/h6-17,34-35H,4-5H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(c1ccc2c(c1)oc(=O)c(c2)C(c1c[nH]c2c1cc(Cl)cc2)(c1c[nH]c2c1cc(Cl)cc2)C)CC
Number of atoms65
Net Charge0
Forcefieldmultiple
Molecule ID2051233
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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Topology History

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 (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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:28:36 (hh:mm:ss)

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