C16H12N4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ARLE
FormulaC16H12N4O3
IUPAC InChI Key
LWTDATMDSQXMPP-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C16H12N4O3/c21-13-16(19-14(22)18-13)11-8-4-5-9-12(11)17-15(23)20(16)10-6-2-1-3-7-10/h1-9H,(H,17,23)(H2,18,19,21,22)/t16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1NC(=O)[C@]2(N1)N(c1ccccc1)C(=O)Nc1c2cccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306545
ChEMBL ID 303070
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 17:20:30 (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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