C25H31N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QT6T
FormulaC25H31N5O
IUPAC InChI Key
VFMNTMCSAPAYAH-QFIPXVFZSA-N
IUPAC InChI
InChI=1S/C25H31N5O/c26-22(13-17-14-27-23-7-3-1-5-20(17)23)25(31)29-19-9-11-30(12-10-19)16-18-15-28-24-8-4-2-6-21(18)24/h1-8,14-15,19,22,27-28,30H,9-13,16H2,26H3,(H,29,31)/t22-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3][C@H](C(=O)NC1CC[NH](CC1)Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2
Number of atoms62
Net Charge2
Forcefieldmultiple
Molecule ID246371
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time0:04:09 (hh:mm:ss)

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