C21H18ClNO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CC9D
FormulaC21H18ClNO3
IUPAC InChI Key
OPUNLYMXTLKIOB-NRFANRHFSA-N
IUPAC InChI
InChI=1S/C21H18ClNO3/c22-16-11-12-19(18(13-16)21(25)15-7-3-1-4-8-15)26-14-20(24)23-17-9-5-2-6-10-17/h1-13,21,25H,14H2,(H,23,24)/t21-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccccc1)COc1ccc(cc1[C@H](c1ccccc1)O)Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769077
ChEMBL ID 295678
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 (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 Time3:52:05 (hh:mm:ss)

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