C19H19N3O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5BUJ
FormulaC19H19N3O5S
IUPAC InChI Key
UWYHMGVUTGAWSP-JKIFEVAISA-N
IUPAC InChI
InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1
IUPAC Name
(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID1249835
ChEMBL ID 819
Clinial Phase (ChEMBL) 4
Visibility Public
Molecule Tags

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time9:02:13 (hh:mm:ss)

Other conformers for this molecule (1-4 of 4)

The highlighted row is the currently viewed molecule with the following conditions:
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Compare All Topologies (4)RMSD Matrix (4)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1) > 		Compare 
370184 C19H19N3O5S (2S,5R,6R)-3,3-dimet ... 47 0 ATB 0.000 Compare with
1249835 C19H19N3O5S (2S,5R,6R)-3,3-dimet ... 47 0 ATB 2.653 Compare with
481395 C19H19N3O5S (2S,5R,6R)-3,3-dimet ... 47 0 ATB 3.483 Compare with
1243475 C19H19N3O5S (2S,5R,6R)-3,3-dimet ... 47 0 ATB 4.306 Compare with
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Similar compounds (1-14 of 14)

Molid > Formula  Iupac  Atoms  Charge  Curation 
370184 C19H19N3O5S (2S,5R,6R)-3,3-dimet ... 47 0 ATB
481395 C19H19N3O5S (2S,5R,6R)-3,3-dimet ... 47 0 ATB
481396 C19H18N3O5S (2S,5R,6R)-3,3-dimet ... 46 -1 ATB
579211 C19H18N3O5S (2S,5R,6R)-3,3-dimet ... 46 -1 ATB
631194 C19H19N3O5S - 47 0 ATB
631376 C19H18N3O5S - 46 -1 ATB
631407 C19H18N3O5S - 46 -1 ATB
631422 C19H18N3O5S - 46 -1 ATB
641905 C19H17N3O5S - 45 -2 ATB
1116117 C19H17N3O5S (2S,5R,6R)-3,3-dimet ... 45 -2 ATB
1116119 C19H17N3O5S - 45 -2 ATB
1116126 C19H17N3O5S (2S,5R,6R)-3,3-dimet ... 45 -2 ATB
1116134 C19H17N3O5S (2S,5R,6R)-3,3-dimet ... 45 -2 ATB
1243475 C19H19N3O5S (2S,5R,6R)-3,3-dimet ... 47 0 ATB
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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
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Calculated Solvation Free Energy

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