C18H17ClN2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XWY6
FormulaC18H17ClN2O4
IUPAC InChI Key
QARCIGORWJYHMY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17ClN2O4/c1-24-15-9-8-12(11-13(15)19)20-17(22)7-4-10-21-14-5-2-3-6-16(14)25-18(21)23/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,20,22)
IUPAC Name
N-(3-chloro-4-methoxyphenyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1Cl)NC(=O)CCCn1c(=O)oc2c1cccc2
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572466
ChEMBL ID 1307129
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 Time2:32:03 (hh:mm:ss)

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Calculated Solvation Free Energy

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