C18H24N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0NG1
FormulaC18H24N3
IUPAC InChI Key
VYIFDKVBZMHUIE-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C18H24N3/c1-3-7-21(8-4-2)15-9-14-12-20-17-6-5-13(11-19)16(10-15)18(14)17/h5-6,12,15,20-21H,3-4,7-10H2,1-2H3/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[NH]([C@@H]1Cc2c[nH]c3c2c(C1)c(C#N)cc3)CCC
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1769377
ChEMBL ID 48617
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time2:28:24 (hh:mm:ss)

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