C13H12ClN5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8HGJ
FormulaC13H12ClN5
IUPAC InChI Key
KEAIEXXHCOYZPV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H12ClN5/c14-9-3-1-8(2-4-9)10-5-6-16-13-11(19-10)12(15)17-7-18-13/h1-4,7,16H,5-6,15H2
IUPAC Name
6-(4-chlorophenyl)-8,9-dihydro-7H-pyrimido[6,5-b][1,4]diazepin-4-amine
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)C1=[N]=[C]2=[C](=[N]=[CH]=[N]=C2N)NCC1
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID181180
ChEMBL ID 407265
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time19 days, 2:54:52 (hh:mm:ss)

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