C24H15ClN3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V7A8
FormulaC24H15ClN3O3
IUPAC InChI Key
VHUHJRFNZCOLES-XMMPIXPASA-N
IUPAC InChI
InChI=1S/C24H16ClN3O3/c25-17-7-5-16(6-8-17)24-19-14-26-10-9-18(19)22(29)27(24)11-12-28(24)23(30)21-13-15-3-1-2-4-20(15)31-21/h1-10,13-14H,11-12H2/t24-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)[C@@]12N(CCN2C(=O)c2c1cncc2)C(=O)c1cc2c(o1)cccc2
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2028380
ChEMBL ID 3393563
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 Time3:28:06 (hh:mm:ss)

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