C17H28N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DIE1
FormulaC17H28N4O
IUPAC InChI Key
DPCSPGOPQYRPCP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H28N4O/c1-15(22)18-16-5-7-17(8-6-16)21-13-11-20(12-14-21)10-4-9-19(2)3/h5-8H,4,9-14H2,1-3H3,(H,18,22)
IUPAC Name
N-[4-[4-(3-dimethylaminopropyl)piperazin-1-yl]phenyl]acetamide
Common Name
Canonical SMILES (Daylight)
CN(CCCN1CCN(CC1)c1ccc(cc1)NC(=O)C)C
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID613174
ChEMBL ID 1945318
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 Time5:49:07 (hh:mm:ss)

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Calculated Solvation Free Energy

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