C20H26Cl2N10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GDIZ
FormulaC20H26Cl2N10
IUPAC InChI Key
NJGQWXCPJGBIOB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H26Cl2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12,25-26H2,(H3,23,27,29)(H3,24,28,30)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH2]=C(N1CCN(CC1)C(=[NH2])[NH+]/C(=N/c1ccc(cc1)Cl)/N)[NH+]/C(=N/c1ccc(cc1)Cl)/N
Number of atoms58
Net Charge2
Forcefieldmultiple
Molecule ID355967
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:06:53 (hh:mm:ss)

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