C15H20N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GVBP
FormulaC15H20N2O5
IUPAC InChI Key
LPBBOFAPPVCKTQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H20N2O5/c1-21-12-7-6-10(15(19)16-9-14(18)17-20)8-13(12)22-11-4-2-3-5-11/h6-8,11,20H,2-5,9H2,1H3,(H,16,19)(H,17,18)
IUPAC Name
3-cyclopentyloxy-N-[2-(hydroxyamino)-2-oxoethyl]-4-methoxybenzamide
Common Name
Canonical SMILES (Daylight)
ONC(=O)CNC(=O)c1ccc(c(c1)OC1CCCC1)OC
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402166
ChEMBL ID 91571
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:24:04 (hh:mm:ss)

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