C18H23N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ROT1
FormulaC18H23N2O
IUPAC InChI Key
GSNMTJUMOLBVDL-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C18H23N2O/c1-2-18(21)20(17-9-10-19-12-17)13-14-7-8-15-5-3-4-6-16(15)11-14/h3-8,11,17H,2,9-10,12-13,19H2,1H3/t17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(=O)N([C@H]1C[NH2]CC1)Cc1ccc2c(c1)cccc2
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1713592
ChEMBL ID 576036
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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 Time2:34:18 (hh:mm:ss)

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