C15H17N5O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PEAZ
FormulaC15H17N5O2
IUPAC InChI Key
IMTFUOOVEBEPAE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H17N5O2/c1-3-16-15(22)20-13-5-4-11(9-18-13)14(21)19-12-6-7-17-10(2)8-12/h4-9H,3H2,1-2H3,(H,19,21)(H2,16,20,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCNC(=O)N[C]1=CC=C(C=[N]=1)C(=O)NC1=CC=[N]=[C](=C1)C
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763366
Tautomer Group IDNone
ChEMBL ID 3329285
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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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time11:09:37 (hh:mm:ss)

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