C15H25N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JJ5Z
FormulaC15H25N3O2
IUPAC InChI Key
VHBCPBPACNRVLC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H25N3O2/c1-17-8-10-18(11-9-17)7-6-15(19)16-13-4-3-5-14(12-13)20-2/h3-5,12,17-18H,6-11H2,1-2H3,(H,16,19)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1)NC(=O)CC[NH]1CC[NH](CC1)C
Number of atoms45
Net Charge2
Forcefieldmultiple
Molecule ID1719567
ChEMBL ID 1332988
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time1:58:41 (hh:mm:ss)

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