C16H21N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)012V
FormulaC16H21N3O4
IUPAC InChI Key
PHHVGDCMEBOJLX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H22N3O4/c20-15(18-9-4-2-1-3-5-10-18)12-17-16(21)13-7-6-8-14(11-13)19(22)23/h6-8,11H,1-5,9-10,12H2,(H,17,21)(H,22,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N1CCCCCCC1)CNC(=O)c1cccc(c1)[N+](=O)[O-]
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805143
ChEMBL ID 1593810
Visibility Public
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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 Time3:04:02 (hh:mm:ss)

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