C14H17N5O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Q4OU
FormulaC14H17N5O3
IUPAC InChI Key
JOHZPMXAZQZXHR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)
IUPAC Name
8-ethyl-5-oxo-2-piperazin-1-ylpyrido[6,5-d]pyrimidine-6-carboxylic acid
Common Name
Canonical SMILES (Daylight)
CCn1cc(C(=O)O)c(=O)c2=[CH]=[N]=[C](=[N]=c12)N1CCNCC1
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID1640298
ChEMBL ID 30116
Clinial Phase (ChEMBL) 4
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 Time7:18:04 (hh:mm:ss)

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