(1R,9S)-11-(2-Hydroxyethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one | C13H18N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TICT
FormulaC13H18N2O2
IUPAC InChI Key
YACCDFQYQYSQKW-WDEREUQCSA-N
IUPAC InChI
InChI=1S/C13H18N2O2/c16-5-4-14-7-10-6-11(9-14)12-2-1-3-13(17)15(12)8-10/h1-3,10-11,16H,4-9H2/t10-,11+/m0/s1
IUPAC Name
Common Name(1R,9S)-11-(2-Hydroxyethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
Canonical SMILES (Daylight)
OCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID328451
ChemSpider ID5036904
ChEMBL ID 1559405
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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Data

Current Processing StateCompleted
Total Processing Time1 day, 6:30:47 (hh:mm:ss)

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