C32H45N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)A1E
FormulaC32H45N4O
IUPAC InChI Key
QBTQDQSWGSVTEY-ZCJYOONXSA-N
IUPAC InChI
InChI=1S/C32H46N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,25,27,34H,1-6,8,10-13,15,17-19,22-23,33H2,(H,36,37)/t25?,27-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=c1ccc2c([nH]1)CCC[C@H]2[NH2+]CCCCCCCCCCNC1=C2CCCCC2=[N]=C2[C@@H]1C=CC=C2
Number of atoms82
Net Charge1
Forcefieldmultiple
Molecule ID15088
PDB hetId A1E
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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Topology History

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 Time10:19:10 (hh:mm:ss)

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