C20H15N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2G79
FormulaC20H15N3O2
IUPAC InChI Key
GVSQDSWUMWGMPI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17N3O2/c21-19(22)14-8-11-17-18(12-14)25-20(23-17)13-6-9-16(10-7-13)24-15-4-2-1-3-5-15/h1-12,14H,21-22H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)Oc1ccc(cc1)C1=[N]=C2C=C[C@@H](C=C2O1)C(=[NH2])N
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164078
ChEMBL ID 290549
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 Time2:54:04 (hh:mm:ss)

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Calculated Solvation Free Energy

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