C14H20N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4VB7
FormulaC14H20N2O4
IUPAC InChI Key
ZZSCJFCZZMKSQF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H20N2O4/c17-9-1-7-15-13(19)11-3-5-12(6-4-11)14(20)16-8-2-10-18/h3-6,17-18H,1-2,7-10H2,(H,15,19)(H,16,20)
IUPAC Name
N,N'-bis(3-hydroxypropyl)benzene-1,4-dicarboxamide
Common Name
Canonical SMILES (Daylight)
OCCCNC(=O)c1ccc(cc1)C(=O)NCCCO
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1249838
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 Time10:22:12 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
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Calculated Solvation Free Energy

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