C15H27N6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PSMJ
FormulaC15H27N6
IUPAC InChI Key
URQDYZAQFGRZOX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H27N6/c1-11(2)14-13(15(19(3)4)21(6)18-14)10-16-9-12-7-8-17-20(12)5/h7-8,11H,9-10,16H2,1-6H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(c1nn(c(c1C[NH2]Cc1ccnn1C)N(C)C)C)C
Number of atoms48
Net Charge1
Forcefieldmultiple
Molecule ID2031201
ChEMBL ID 3458497
Visibility Public
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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 Time1:25:43 (hh:mm:ss)

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