C15H18ClN3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Q9CJ
FormulaC15H18ClN3O3
IUPAC InChI Key
WMMBHKDJRGCVHO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H18ClN3O3/c16-12-8-6-5-7-11(12)15-17-14(22-19-15)10-4-2-1-3-9-13(20)18-21/h5-8,21H,1-4,9-10H2,(H,18,20)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ONC(=O)CCCCCCC1=[N]=[C](=NO1)c1ccccc1Cl
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1220213
ChEMBL ID 3585964
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 Time3:22:06 (hh:mm:ss)

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Calculated Solvation Free Energy

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