C15H13ClN2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WCBO
FormulaC15H13ClN2O4
IUPAC InChI Key
YQPYTXPQKCSXGT-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C15H13ClN2O4/c1-3-18-11(19)7-15(14(18)22)10-6-8(16)4-5-9(10)12(20)17(2)13(15)21/h4-6H,3,7H2,1-2H3/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1c(Cl)cc2c(c1)C(=O)N(C)C(=O)[C@@]12C(=O)N(C(=O)C1)CC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306482
ChEMBL ID 62482
Visibility Public
Molecule Tags

Force Field Parameters

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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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, 18:35:21 (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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