Anthrone | C14H10O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CVHV
FormulaC14H10O
IUPAC InChI Key
RJGDLRCDCYRQOQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2
IUPAC Name
10H-anthracen-9-one
Common NameAnthrone
Canonical SMILES (Daylight)
O=C1c2ccccc2Cc2c1cccc2
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID73227
ChemSpider ID6751
ChEMBL ID 124440
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 Time11:42:22 (hh:mm:ss)

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