C17H20BrN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7IKH
FormulaC17H20BrN3O2
IUPAC InChI Key
OLAWDROIRKTLBJ-ZMSDIMECSA-N
IUPAC InChI
InChI=1S/C17H20BrN3O2/c1-21-8-7-17(22-2)14(10-21)15(13(9-19)16(20)23-17)11-3-5-12(18)6-4-11/h3-6,14-15H,7-8,10,20H2,1-2H3/t14-,15+,17+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC1=C(N)O[C@]2([C@H]([C@@H]1c1ccc(cc1)Br)CN(CC2)C)OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755099
ChEMBL ID 3356312
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:04:21 (hh:mm:ss)

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