C21H25NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RSAJ
FormulaC21H25NO4
IUPAC InChI Key
MLCUVRMHTRRLKR-RLVOKJKJSA-N
IUPAC InChI
InChI=1S/C21H28NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,15-16,19,23-25H,2-3,6-11H2,1H3/t15-,16-,19+,20+,21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[N](CC3)(C)CC2CC2)ccc1O)O
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID607757
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 Time2:59:11 (hh:mm:ss)

Similar compounds (1-11 of 11)

Molid  Formula  Iupac  Atoms  Charge  Curation 
607734 C21H26NO4 - 52 1 ATB
607743 C21H25NO4 - 51 0 ATB
607741 C21H25NO4 - 51 0 ATB
607737 C21H26NO4 - 52 1 ATB
607735 C21H26NO4 - 52 1 ATB
607747 C21H25NO4 - 51 0 ATB
607744 C21H25NO4 - 51 0 ATB
607742 C21H25NO4 - 51 0 ATB
607740 C21H25NO4 - 51 0 ATB
607736 C21H26NO4 - 52 1 ATB
607745 C21H25NO4 - 51 0 Error
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