C15H13ClN4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HPV7
FormulaC15H13ClN4O2
IUPAC InChI Key
MTXKWYPIZQCHLF-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C15H13ClN4O2/c16-9-5-2-1-4-8(9)13-12-10(6-3-7-11(12)21)17-14-15(18-13)20-22-19-14/h1-2,4-5,13H,3,6-7H2,(H,17,19)(H,18,20)/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CCCC2=C1[C@@H](Nc1c(N2)non1)c1ccccc1Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID345868
ChEMBL ID 3438554
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time1 day, 6:56:02 (hh:mm:ss)

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