C20H15NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7RXE
FormulaC20H15NO3
IUPAC InChI Key
RLDPRXRFVRHHGS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15NO3/c1-2-11-21-17-16(12-7-3-6-10-15(12)20(21)24)18(22)13-8-4-5-9-14(13)19(17)23/h3-10H,2,11H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCn1c2C(=O)c3ccccc3C(=O)c2c2c(c1=O)cccc2
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763298
Tautomer Group IDNone
ChEMBL ID 3323190
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 Time11:48:14 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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