C17H18ClN3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2DIN
FormulaC17H18ClN3O3
IUPAC InChI Key
SAEVNZSLIBSAEI-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C17H18ClN3O3/c1-10-8-13(18)5-6-14(10)16(22)12-4-3-7-21(9-12)17(23)15-11(2)19-24-20-15/h5-6,8,12H,3-4,7,9H2,1-2H3/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)C)C(=O)[C@@H]1CCCN(C1)C(=O)c1nonc1C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572456
ChEMBL ID 1306852
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 Time2:46:05 (hh:mm:ss)

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Calculated Solvation Free Energy

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