C15H22N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6IND
FormulaC15H22N2O4
IUPAC InChI Key
IBWPCRZCROGJCY-ZOBORPQBSA-N
IUPAC InChI
InChI=1S/C15H22N2O4/c18-9-11-12(19)13(20)14(21)15(17-11)16-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11-14,18-21H,4,7-9H2,(H,16,17)/t11-,12+,13+,14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1N/C(=N\CCCc2ccccc2)/[C@@H]([C@H]([C@H]1O)O)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755203
ChEMBL ID 3359677
Visibility Public
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NMR Parameters

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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:10:24 (hh:mm:ss)

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