C16H23N6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GK48
FormulaC16H23N6O
IUPAC InChI Key
NOTGXHZAAKDSMF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H25N6O/c1-11-8-12(2)22(21-11)14-10-17-9-13(20-14)18-6-7-19-15(23)16(3,4)5/h8-9,18H,6-7,10H2,1-5H3,(H,19,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1nn(c(c1)C)C1=[N]=C(C=NC1)NCCNC(=O)C(C)(C)C
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2031223
ChEMBL ID 3458661
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 Time3:20:04 (hh:mm:ss)

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