(R)-1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)(2)benzazepine | C17H19N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZQ10
FormulaC17H19N3
IUPAC InChI Key
GUYMQGYZONYVMZ-WMCAAGNKSA-N
IUPAC InChI
InChI=1S/C17H20N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,14,16H,9-12H2,1H3/t14?,16-/m0/s1
IUPAC Name
Common Name(R)-1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)(2)benzazepine
Canonical SMILES (Daylight)
CN1C[C@@H]2N(CC1)C1=[N]=CC=C[C@@H]1Cc1c2cccc1
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID1397687
ChemSpider ID2342167
ChEMBL ID 608847
Clinial Phase (ChEMBL) 4
Visibility Public
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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 (ωB97X/6-31G*) DFT (ωB97X/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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Data

Current Processing StateCompleted
Total Processing Time7:52:05 (hh:mm:ss)

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