C18H17N7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)STR0
FormulaC18H17N7
IUPAC InChI Key
LILLVBATEDWKOV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H21N7/c1-14-4-2-5-15(10-14)25-18-16(11-23-25)17(21-12-22-18)20-6-3-8-24-9-7-19-13-24/h2,4-5,7,9-11,13,16H,3,6,8,12H2,1H3,(H,20,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1cccc(c1)N1N=C[C@@H]2C1=NCN=C2NCCCn1cncc1
Number of atoms42
Net Charge-2
Forcefieldmultiple
Molecule ID1801159
ChEMBL ID 1511071
Visibility Public
Molecule Tags

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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 Time5:12:05 (hh:mm:ss)

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