C14H17N5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I3J8
FormulaC14H17N5O3
IUPAC InChI Key
YARYSFZHEFYLAA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H17N5O3/c1-2-5-18-13(21)9-6-8(11(16)20)10(15)17-12(9)19(14(18)22)7-3-4-7/h6-7H,2-5,15H2,1H3,(H2,16,20)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCn1c(=O)c2=CC(=[C](=[N]=c2n(c1=O)C1CC1)N)C(=O)N
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763358
ChEMBL ID 3327225
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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 Time12:27:10 (hh:mm:ss)

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