C18H28ClN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)POUL
FormulaC18H28ClN3O
IUPAC InChI Key
GYBOJOUYKUQFPY-AQRZYSDFSA-N
IUPAC InChI
InChI=1S/C18H29ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-7,13,17,23H,3-5,8-12,20H2,1-2H3/b21-14+/t17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCN(CCC/C(=N/[C@@H]1CC[NH2]c2c1ccc(c2)Cl)/C)CC
Number of atoms51
Net Charge2
Forcefieldmultiple
Molecule ID700154
Visibility Public
Molecule Tags

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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 Time14:19:10 (hh:mm:ss)

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