C17H21N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CIBL
FormulaC17H21N5
IUPAC InChI Key
GAMITQIVARAWJU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H24N5/c1-4-9-22(10-5-1)11-8-18-17-16-15(19-12-20-17)13-6-2-3-7-14(13)21-16/h2-3,6-7,16,21-22H,1,4-5,8-12H2,(H,18,20)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1CC[NH](CC1)CCNC1=NCN=C2[C@H]1Nc1c2cccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713851
ChEMBL ID 582281
Visibility Public
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Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:48:45 (hh:mm:ss)

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