1,2,3,4-tetrahydronorharman-1-one | C11H10N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X1P1
FormulaC11H10N2O
IUPAC InChI Key
FZHZQHNKCPJTNQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14)
IUPAC Name
2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
Common Name1,2,3,4-tetrahydronorharman-1-one
Canonical SMILES (Daylight)
O=C1NCCc2c1[nH]c1c2cccc1
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID67017
ChemSpider ID78814
ChEMBL ID 444810
Visibility Public
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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 Time9 days, 5:46:46 (hh:mm:ss)

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