C17H27N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TICW
FormulaC17H27N4
IUPAC InChI Key
XZWRTPOFDSHAEH-CTASWTNQSA-N
IUPAC InChI
InChI=1S/C17H28N4/c1-18-14-5-7-21(11-14)15-4-6-19-17(10-15)20-16-9-12-2-3-13(16)8-12/h6,10,12-14,16,20H,2-5,7-9,11,18H2,1H3/t12-,13+,14-,16+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH2][C@@H]1CCN(C1)C1=CC(=[N]=CC1)N[C@H]1C[C@H]2C[C@@H]1CC2
Number of atoms48
Net Charge1
Forcefieldmultiple
Molecule ID2028377
ChEMBL ID 3393534
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:22:46 (hh:mm:ss)

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