C20H12N6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GL2P
FormulaC20H12N6O
IUPAC InChI Key
GYVOZTLVFSUVLA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17N6O/c1-2-4-17-14(3-1)5-6-18(25-17)26-11-16(12-26)27-20-19(23-7-8-24-20)15-9-21-13-22-10-15/h1-10,13-14,16H,11-12H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1=C[C@@H]2C(=[N]=C(C=C2)N2C[C@H](C2)Oc2nccnc2c2cncnc2)C=C1
Number of atoms39
Net Charge-4
Forcefieldmultiple
Molecule ID1755108
ChEMBL ID 3356673
Visibility Public
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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 Time3:54:03 (hh:mm:ss)

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