C20H15N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)399M
FormulaC20H15N3O3
IUPAC InChI Key
LSORZFJWEWYKSW-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C20H17N3O3/c1-23(12-17(24)25)20-21-11-15-18(22-20)14-9-5-6-10-16(14)26-19(15)13-7-3-2-4-8-13/h2-11,19H,12H2,1H3,(H,24,25)/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CN([C]1=NC=C2C(=[N]=1)c1ccccc1O[C@H]2c1ccccc1)C
Number of atoms41
Net Charge-2
Forcefieldmultiple
Molecule ID1741535
ChEMBL ID 1975202
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time3:52:22 (hh:mm:ss)

Calculated Solvation Free Energy

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