C25H30N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)P6MY
FormulaC25H30N3O
IUPAC InChI Key
JGJBUSOVTZIXOC-UHGJSFDGSA-N
IUPAC InChI
InChI=1S/C25H30N3O/c1-19-26-27-24(29-19)25(21-8-4-2-5-9-21,22-10-6-3-7-11-22)16-17-28-18-20-12-14-23(28)15-13-20/h2-11,20,23,28H,12-18H2,1H3/t20-,23+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1nnc(o1)C(c1ccccc1)(c1ccccc1)CC[NH]1C[C@@H]2CC[C@H]1CC2
Number of atoms59
Net Charge1
Forcefieldmultiple
Molecule ID568809
ChEMBL ID 3989894
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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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 Time4 days, 13:06:45 (hh:mm:ss)

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