ACETOCHLOR | C14H20ClNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ASOU
FormulaC14H20ClNO2
IUPAC InChI Key
VTNQPKFIQCLBDU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
IUPAC Name
2-Chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
Common NameACETOCHLOR
Canonical SMILES (Daylight)
CCOCN(c1c(C)cccc1CC)C(=O)CCl
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID2051360
ChemSpider ID1911
ChEMBL ID 1517425
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 (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:

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 days, 16:28:29 (hh:mm:ss)

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