C14H16Cl2N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VXHT
FormulaC14H16Cl2N2O2
IUPAC InChI Key
QOYXFQDAAFJZAQ-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C14H16Cl2N2O2/c15-11-5-4-9(7-12(11)16)10(6-8-2-1-3-8)13(19)18-14(17)20/h4-5,7-8,10H,1-3,6H2,(H3,17,18,19,20)/t10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=O)NC(=O)[C@H](c1ccc(c(c1)Cl)Cl)CC1CCC1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371215
ChEMBL ID 1095969
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) 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 Time1 day, 14:36:05 (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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