Vasicinone | C11H11N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z5K7
FormulaC11H11N2O2
IUPAC InChI Key
AMFUFAYWAVVSKR-APPZFPTMSA-N
IUPAC InChI
InChI=1S/C11H11N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,7,9,14H,5-6H2/t7-,9+/m1/s1
IUPAC Name
Common NameVasicinone
Canonical SMILES (Daylight)
O=C1[C@@H]2C=CC=CC2=[N]=C2N1CC[C@@H]2O
Number of atoms26
Net Charge1
Forcefieldmultiple
Molecule ID95457
ChemSpider ID391238
ChEMBL ID 1864065
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time5:54:14 (hh:mm:ss)

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