C15H10Cl2N4O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1VTM
FormulaC15H10Cl2N4O4
IUPAC InChI Key
HHRYANZETHFLEU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H10Cl2N4O4/c1-25-12-3-2-7(11-4-10(15(23)24)20-21(11)12)14(22)19-13-8(16)5-18-6-9(13)17/h2-6H,1H3,(H,19,22)(H,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(c2n1nc(c2)C(=O)O)C(=O)NC1=C(Cl)C=[N]=[CH]=C1Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID341195
ChEMBL ID 2425740
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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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, 21:26:00 (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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