C15H20ClN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DVHT
FormulaC15H20ClN3O
IUPAC InChI Key
LDANSQXTOKDTPN-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C15H20ClN3O/c1-18-7-8-19(10-12-4-2-3-5-13(12)16)14(11-18)15-17-6-9-20-15/h2-5,14H,6-11H2,1H3/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1CCN([C@@H](C1)C1=NCCO1)Cc1ccccc1Cl
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164167
ChEMBL ID 289059
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time2:34:38 (hh:mm:ss)

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