C22H14N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AHBH
FormulaC22H14N3O3
IUPAC InChI Key
GPRGFKWOPGWDOE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H16N3O3/c1-13-16-6-2-3-7-18(16)27-20(13)21(26)24-15-8-9-19-17(11-15)25-22(28-19)14-5-4-10-23-12-14/h2-7,9-12H,8H2,1H3,(H,24,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1oc2c(c1C)cccc2)NC1=CC2=[N]=C(OC2=CC1)c1cccnc1
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1719484
ChEMBL ID 1331229
Visibility Public
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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time5:38:02 (hh:mm:ss)

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