1-(2,4-Dichlorophenyl)-4,4-dimethyl-3-pentanamine | C13H19Cl2N | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)A0I0
FormulaC13H19Cl2N
IUPAC InChI Key
IPIJLMABDDHRPZ-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C13H19Cl2N/c1-13(2,3)12(16)7-5-9-4-6-10(14)8-11(9)15/h4,6,8,12H,5,7,16H2,1-3H3/t12-/m1/s1
IUPAC Name
Common Name1-(2,4-Dichlorophenyl)-4,4-dimethyl-3-pentanamine
Canonical SMILES (Daylight)
Clc1ccc(c(c1)Cl)CC[C@H](C(C)(C)C)N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337926
ChemSpider ID28526318
ChEMBL ID 2094395
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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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) 1000 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 Time20:54:52 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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