C24H23Cl2NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OOCL
FormulaC24H23Cl2NO2
IUPAC InChI Key
QSNDUTLLFIWFBZ-FNTHXKTLSA-N
IUPAC InChI
InChI=1S/C24H23Cl2NO2/c25-17-5-6-21(19(10-17)22(28)18-3-1-2-4-20(18)26)27-23(29)24-11-14-7-15(12-24)9-16(8-14)13-24/h1-6,10,14-16H,7-9,11-13H2,(H,27,29)/t14-,15+,16-,24-
IUPAC Name
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]adamantane-1-carboxamide
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)C(=O)c1ccccc1Cl)NC(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID1671317
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:00 (hh:mm:ss)

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