C20H30ClN3O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0EX8
FormulaC20H30ClN3O4
IUPAC InChI Key
BTBFXLRQGPHRGT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H30ClN3O4/c1-2-3-8-26-18-12-17(22)16(21)11-15(18)20(25)23-14-4-6-24(7-5-14)13-19-27-9-10-28-19/h11-12,14,19H,2-10,13,22H2,1H3,(H,23,25)
IUPAC Name
4-amino-2-butoxy-5-chloro-N-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]benzamide
Common Name
Canonical SMILES (Daylight)
CCCCOc1cc(N)c(cc1C(=O)NC1CCN(CC1)CC1OCCO1)Cl
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568842
ChEMBL ID 2105572
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, 11:16:15 (hh:mm:ss)

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