C16H17Cl3N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DYET
FormulaC16H17Cl3N4O2
IUPAC InChI Key
KCJDLPXAUNPUFK-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C16H17Cl3N4O2/c17-11-2-1-10(7-12(11)18)14(24)9-22-3-5-23(6-4-22)13-8-20-21-16(25)15(13)19/h1-2,7-8,14,24H,3-6,9H2,(H,21,25)/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1Cl)[C@@H](O)CN1CCN(CC1)c1cnnc(O)c1Cl
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402164
ChEMBL ID 91888
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:22:02 (hh:mm:ss)

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