C23H31N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)419Q
FormulaC23H31N2O3
IUPAC InChI Key
ZKMWQJOJAPEJPI-NCNURKBJSA-N
IUPAC InChI
InChI=1S/C23H31N2O3/c1-3-23-10-6-11-24-12-9-17-16-7-4-5-8-18(16)25(20(17)21(23)24)19(13-23)22(27)28-14-15(2)26/h4-5,7-8,15,19,21,24,26H,3,6,9-14H2,1-2H3/t15-,19+,21+,23-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@]12CCC[N@H]3[C@@H]2c2n([C@H](C1)C(=O)OC[C@@H](O)C)c1c(c2CC3)cccc1
Number of atoms59
Net Charge1
Forcefieldmultiple
Molecule ID568851
ChEMBL ID 2105545
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 10:19:13 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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