C16H20N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RB3W
FormulaC16H20N5O
IUPAC InChI Key
XUIASDXRULIKOZ-NSODJVPESA-N
IUPAC InChI
InChI=1S/C16H22N5O/c22-7-16-4-3-10(5-16)12(6-16)21-9-19-13-14(20-11-1-2-11)17-8-18-15(13)21/h9-12,22H,1-8H2,(H,17,20)/t10-,12-,16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@]12CC[C@H](C1)[C@@H](C2)N1C=[N]=C2C1=NCN=C2NC1CC1
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1754999
ChEMBL ID 3353010
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 Time1:06:05 (hh:mm:ss)

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