3-Prop-2-ynyloxy-7,8,9,10-tetrahydro-benzo[c]chromen-6-one | C16H14O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9O4V
FormulaC16H14O3
IUPAC InChI Key
UKEUVKWLWUFVAF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14O3/c1-2-9-18-11-7-8-13-12-5-3-4-6-14(12)16(17)19-15(13)10-11/h1,7-8,10H,3-6,9H2
IUPAC Name
3-prop-2-ynoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
Common Name3-Prop-2-ynyloxy-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
Canonical SMILES (Daylight)
C#CCOc1ccc2c(c1)oc(=O)c1c2CCCC1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID246293
ChemSpider ID1672784
ChEMBL ID 1502252
Visibility Public
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Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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