C18H16N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P8SJ
FormulaC18H16N4O5
IUPAC InChI Key
IOWYMBLTLXOGJD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17N4O5/c23-15-18(16(24)21-17(25)20-15,8-5-12-6-9-19-10-7-12)11-13-1-3-14(4-2-13)22(26)27/h1-4,6-7,9-10H,5,8,11H2,(H,26,27)(H2,20,21,23,24,25)
IUPAC Name
5-[(4-nitrophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
Common Name
Canonical SMILES (Daylight)
O=C1NC(=O)C(C(=O)N1)(CCC1=CC=[N]=[CH]=C1)Cc1ccc(cc1)[N+](=O)[O-]
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727294
ChEMBL ID 1495490
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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Data

Current Processing StateCompleted
Total Processing Time23:25:43 (hh:mm:ss)

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