C18H25N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CGNG
FormulaC18H25N3
IUPAC InChI Key
WNCHKFXCIYJCHL-DYVFJYSZSA-N
IUPAC InChI
InChI=1S/C18H25N3/c1-2-4-16-14(3-1)15-8-10-21-9-7-13(19-12-5-6-12)11-17(21)18(15)20-16/h1-4,12-13,17,20-21H,5-11,19H2/t13-,17+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc2c(c1)[nH]c1c2CC[N@H]2[C@H]1C[C@@H](CC2)[NH2]C1CC1
Number of atoms46
Net Charge2
Forcefieldmultiple
Molecule ID1825349
ChEMBL ID 3251940
Visibility Public
Molecule Tags

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NMR Parameters

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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Current Processing StateCompleted
Total Processing Time2:08:26 (hh:mm:ss)

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