C18H16ClNO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)U5QV
FormulaC18H16ClNO3
IUPAC InChI Key
OPUOXMIRHWMTEI-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C18H16ClNO3/c1-2-23-18(22)16-15(17(21)11-6-4-3-5-7-11)13-10-12(19)8-9-14(13)20-16/h3-10,17,20-21H,2H2,1H3/t17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)c1[nH]c2c(c1[C@@H](c1ccccc1)O)cc(cc2)Cl
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763315
Tautomer Group IDNone
ChEMBL ID 3325516
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time11:11:06 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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