3-Hydroxybenzo(a)pyrene | C20H12O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NEEL
FormulaC20H12O
IUPAC InChI Key
SPUUWWRWIAEPDB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H
IUPAC Name
benzo[h]pyren-3-ol
Common Name3-Hydroxybenzo(a)pyrene
Canonical SMILES (Daylight)
Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID228436
ChemSpider ID24121
ChEMBL ID 8020
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time1 day, 17:17:09 (hh:mm:ss)

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