C15H20Cl2N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)52TH
FormulaC15H20Cl2N2O2
IUPAC InChI Key
XAINUTSARRYYFW-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C15H21Cl2N2O2/c16-6-8-19(9-7-17)13-3-1-2-11-10-15(18,14(20)21)5-4-12(11)13/h1-3H,4-10H2,18H3,(H,20,21)/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClCCN(c1cccc2c1CC[C@](C2)([NH3+])C(=O)[O-])CCCl
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID26152
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 Time12:04:29 (hh:mm:ss)

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Calculated Solvation Free Energy

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