C18H21N7O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6PSF
FormulaC18H21N7O
IUPAC InChI Key
CXVZZSCRLHZWJG-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C18H21N7O/c1-24-10-12(6-14(24)15(19)26)22-17-20-8-11-9-21-25(16(11)23-17)13-2-3-18(7-13)4-5-18/h6,8-10,13,22H,2-5,7H2,1H3,(H2,19,26)/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=O)c1cc(cn1C)N[C]1=[N]=[CH]=c2c(=[N]=1)n(nc2)[C@H]1CCC2(C1)CC2
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016823
ChEMBL ID 2012309
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:32:46 (hh:mm:ss)

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