C17H24N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SZVU
FormulaC17H24N2
IUPAC InChI Key
PXKDLCVRWZLBAX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H24N2/c1-12-10-15-16(11-13(12)2)19-17(18-15)9-8-14-6-4-3-5-7-14/h10-11,14,18H,3-9H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=C[C]2=[N]=C(NC=2C=C1C)CCC1CCCCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755178
ChEMBL ID 3358766
Visibility Public
Molecule Tags

Format

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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 Time0:46:12 (hh:mm:ss)

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