4-(1,3-Dihydroxy-2-methyl-2-propanyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione | C13H17NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RAL5
FormulaC13H17NO4
IUPAC InChI Key
WRMJQSBMRWQTNQ-FIRGSJFUSA-N
IUPAC InChI
InChI=1S/C13H17NO4/c1-13(5-15,6-16)14-11(17)9-7-2-3-8(4-7)10(9)12(14)18/h2-3,7-10,15-16H,4-6H2,1H3/t7-,8+,9+,10-
IUPAC Name
Common Name4-(1,3-Dihydroxy-2-methyl-2-propanyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
Canonical SMILES (Daylight)
OCC(N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C[C@H]2C=C1)(CO)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335786
ChemSpider ID337308
ChEMBL ID 1982354
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 11:14:07 (hh:mm:ss)

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