C19H13N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SONT
FormulaC19H13N3O
IUPAC InChI Key
XQXGHAKMJBVJRT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H13N3O/c1-11-5-4-7-14-16(11)21-18-17-13(10-22(18)19(14)23)9-12-6-2-3-8-15(12)20-17/h2-9H,10H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=CC=CC2=[C]1=[N]=C1C3=[N]=[C]4=CC=CC=C4C=C3CN1C2=O
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358298
ChEMBL ID 187054
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 Time1 day, 23:39:58 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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