C18H13N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B5KI
FormulaC18H13N3O2
IUPAC InChI Key
HZUPMZCSGMYCGI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H13N3O2/c22-14-7-5-12(6-8-14)16-17(13-3-1-4-15(23)11-13)20-21-10-2-9-19-18(16)21/h1-11,22-23H
IUPAC Name
4-[2-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
Common Name
Canonical SMILES (Daylight)
Oc1ccc(cc1)C1=[C]2=[N]=CC=CN2N=C1c1cccc(c1)O
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358446
ChEMBL ID 188160
Visibility Public
Molecule Tags

Format

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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 Time1 day, 10:40:06 (hh:mm:ss)

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