C15H18N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2TZC
FormulaC15H18N4O2
IUPAC InChI Key
ZESBQVHFXWDEAH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H18N4O2/c1-3-4-14(20)12-8-18-19(9(12)2)10-5-6-13(16)11(7-10)15(17)21/h5-8H,3-4,16H2,1-2H3,(H2,17,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC(=O)c1cnn(c1C)c1ccc(c(c1)C(=O)N)N
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763319
ChEMBL ID 3325889
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 Time10:31:16 (hh:mm:ss)

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