C16H18N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OHRU
FormulaC16H18N4O5
IUPAC InChI Key
MWCXBFRBQMMDSX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H19N4O5/c1-11-15(20(22)23)14(17-25-11)16(21)19-9-7-18(8-10-19)12-5-3-4-6-13(12)24-2/h3-6H,7-10H2,1-2H3,(H,22,23)
IUPAC Name
[4-(2-methoxyphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
Common Name
Canonical SMILES (Daylight)
COc1ccccc1N1CCN(CC1)C(=O)c1noc(c1[N+](=O)[O-])C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727293
ChEMBL ID 1495487
Visibility Public
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1H NMR Spectrum

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Processing Information

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time21:05:22 (hh:mm:ss)

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