C18H19N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L9XV
FormulaC18H19N3O
IUPAC InChI Key
FELGMEQIXOGIFQ-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3/t13-/m0/s1
IUPAC Name
(3S)-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
Common Name
Canonical SMILES (Daylight)
O=C1[C@@H](CCc2c1c1ccccc1n2C)CN1C=[CH]=[N]=C1C
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID506406
ChEMBL ID 46
Clinial Phase (ChEMBL) 4
Visibility Public
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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 Time2 days, 15:30:35 (hh:mm:ss)

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