Sulfamethoxazole | C10H11N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WNBN
FormulaC10H11N3O3S
IUPAC InChI Key
JLKIGFTWXXRPMT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
IUPAC Name
4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
Common NameSulfamethoxazole
Canonical SMILES (Daylight)
Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID124977
ChemSpider ID5138
ChEMBL ID 443
Clinial Phase (ChEMBL) 4
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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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:

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 Time9:38:26 (hh:mm:ss)

Other conformers for this molecule (1-8 of 8)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.

Compare All Topologies (8)RMSD Matrix (8)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1) > 		Compare 
1231686 C10H11N3O3S 4-amino-N-(5-methyl- ... 28 0 ATB 0.000 Compare with
124977 C10H11N3O3S 4-amino-N-(5-methyl- ... 28 0 ATB 0.364 Compare with
302249 C10H11N3O3S 4-amino-N-(5-methyl- ... 28 0 ATB 0.756 Compare with
574837 C10H11N3O3S 4-amino-N-(5-methyl- ... 28 0 ATB 0.973 Compare with
1159452 C10H11N3O3S 4-amino-N-(5-methyl- ... 28 0 ATB 1.282 Compare with
1234104 C10H11N3O3S 4-amino-N-(5-methyl- ... 28 0 ATB 1.462 Compare with
1227086 C10H11N3O3S 4-amino-N-(5-methyl- ... 28 0 ATB 3.636 Compare with
44528 C10H11N3O3S 4-amino-N-(5-methyl- ... 28 0 ATB 7.388 Compare with
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Tautomers/Stereoisomers of this Compound

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 50 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 50 kJ.mol-1 of the minimum energy.

Molid  Formula  Iupac  Atoms  Charge  Δ Qm Energy (PCM) (kJ.mol-1) > Qm Energy (Vacuum) (kJ.mol-1)  Qm Energy (PCM) (kJ.mol-1)  Energy Difference (Pcm - Vacuum) (kJ.mol-1) 

Molid  Formula  Iupac  Atoms  Charge  Δ Qm Energy (PCM) (kJ.mol-1) > Qm Energy (Vacuum) (kJ.mol-1)  Qm Energy (PCM) (kJ.mol-1)  Energy Difference (Pcm - Vacuum) (kJ.mol-1) 

Net Charge: 0 (Current Molecule Charge) (Count: 13)

Warning: there is a lower energy tautomer/stereoisomer than the current molecule.

Molid  Formula  Iupac  Atoms  Charge  Δ Qm Energy (PCM) (kJ.mol-1) > Qm Energy (Vacuum) (kJ.mol-1)  Qm Energy (PCM) (kJ.mol-1)  Energy Difference (Pcm - Vacuum) (kJ.mol-1) 

Molid  Formula  Iupac  Atoms  Charge  Δ Qm Energy (PCM) (kJ.mol-1) > Qm Energy (Vacuum) (kJ.mol-1)  Qm Energy (PCM) (kJ.mol-1)  Energy Difference (Pcm - Vacuum) (kJ.mol-1) 

***All QM calculations performed using b3lyp/6-31g(d) DFT method. Solvent calculations performed using implicit PCM model.

Similar compounds (1-15 of 15)

Molid > Formula  Iupac  Atoms  Charge  Curation 
44528 C10H11N3O3S 4-amino-N-(5-methyl- ... 28 0 ATB
302249 C10H11N3O3S 4-amino-N-(5-methyl- ... 28 0 ATB
574835 C10H10N3O3S 4-amino-N-(5-methyl- ... 27 -1 ATB
574837 C10H11N3O3S 4-amino-N-(5-methyl- ... 28 0 ATB
583686 C10H11N3O3S - 28 0 ATB
583714 C10H10N3O3S 4-amino-N-(5-methyl- ... 27 -1 ATB
583716 C10H10N3O3S 4-amino-N-(5-methyl- ... 27 -1 ATB
594117 C10H10N3O3S - 27 -1 ATB
594126 C10H9N3O3S 4-amino-N-(5-methyl- ... 26 -2 ATB
754977 C10H9N3O3S 4-amino-N-(5-methyl- ... 26 -2 ATB
754978 C10H9N3O3S 4-amino-N-(5-methyl- ... 26 -2 ATB
1159452 C10H11N3O3S 4-amino-N-(5-methyl- ... 28 0 ATB
1227086 C10H11N3O3S 4-amino-N-(5-methyl- ... 28 0 ATB
1231686 C10H11N3O3S 4-amino-N-(5-methyl- ... 28 0 ATB
1234104 C10H11N3O3S 4-amino-N-(5-methyl- ... 28 0 ATB
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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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