C17H19Cl2N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4LV1
FormulaC17H19Cl2N3O2
IUPAC InChI Key
HCVJMLRZQPVKRL-YSVLISHTSA-N
IUPAC InChI
InChI=1S/C17H19Cl2N3O2/c1-22-6-5-17(23-2)13(9-22)15(12(8-20)16(21)24-17)11-4-3-10(18)7-14(11)19/h3-4,7,13,15H,5-6,9,21H2,1-2H3/t13-,15+,17+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC1=C(N)O[C@]2([C@H]([C@@H]1c1ccc(cc1Cl)Cl)CN(CC2)C)OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755101
ChEMBL ID 3356317
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:53:45 (hh:mm:ss)

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