C20H32N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R3NB
FormulaC20H32N2O4
IUPAC InChI Key
SWUMLNLNVTVSPL-XHQRYOPUSA-N
IUPAC InChI
InChI=1S/C20H34N2O4/c1-17(2)13(15(23)19(5,6)25-17)11-21-9-10-22-12-14-16(24)20(7,8)26-18(14,3)4/h11-14,21-22H,9-10H2,1-8H3/b21-11+,22-12+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1(C)C(=O)[C@H](C(O1)(C)C)/C=[NH]/CC/[NH]=C/[C@H]1C(C)(C)OC(C1=O)(C)C
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568792
ChEMBL ID 2106748
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:

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

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time4 days, 11:05:48 (hh:mm:ss)

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