C18H13N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AQGG
FormulaC18H13N3O
IUPAC InChI Key
QOGAVBKFLDACJR-BOPFTXTBSA-N
IUPAC InChI
InChI=1S/C18H15N3O/c1-14-7-9-21(10-8-14)17(11-15(12-19)13-20)18(22)16-5-3-2-4-6-16/h2-11,14-15H,1H3/b17-11-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1ccccc1)/C(=C/C(C#N)C#N)/N1C=C[C@H](C=C1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID341302
ChEMBL ID 2435016
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 12:56:07 (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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