C21H29N3O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IQBJ
FormulaC21H29N3O5
IUPAC InChI Key
UXWVRFLHOSHNSV-QRXRDHNKSA-N
IUPAC InChI
InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,10,12,19-21,25-29H,4-6,9,11,13-14,22H2/b17-12+,23-16-/t19-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H](O)C1=CCCN1[C@H](O)/C(=N\C(=C\Cc1ccccc1)\C(O)O)/CCCCN
Number of atoms58
Net Charge-2
Forcefieldmultiple
Molecule ID699339
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 Time23:04:06 (hh:mm:ss)

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