C20H17ClN2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PETS
FormulaC20H17ClN2O3
IUPAC InChI Key
HPTGCJTXJCOTKX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17ClN2O3/c1-25-16-8-10-17(11-9-16)26-19-18(21)12-22-23(20(19)24)15-6-4-14(5-7-15)13-2-3-13/h4-13H,2-3H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)Oc1c(Cl)cnn(c1=O)c1ccc(cc1)C1CC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734370
ChEMBL ID 1703918
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 Time6:58:06 (hh:mm:ss)

Calculated Solvation Free Energy

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