C15H25N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5A0T
FormulaC15H25N4
IUPAC InChI Key
JAZNADPGXWGHJA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H26N4/c16-14-9-12(11-5-7-17-8-6-11)10-15(19-14)18-13-3-1-2-4-13/h9,11,13,18H,1-8,10,16-17H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC1=[N]=C(CC(=C1)C1CC[NH2]CC1)NC1CCCC1
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1755032
ChEMBL ID 3354819
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 Time1:54:02 (hh:mm:ss)

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