laurilsulfate | C₁₂H₂₅O₄S | MD Topology | NMR | X-Ray

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Molecule Information


Molecule Type	heteromolecule
Residue Name (RNME)	BM8G
Formula	C₁₂H₂₅O₄S
IUPAC InChI Key	MOTZDAYCYVMXPC-UHFFFAOYSA-N
IUPAC InChI	InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)
IUPAC Name	Dodecyl hydrogen sulfate
Common Name	laurilsulfate
Canonical SMILES (Daylight)	CCCCCCCCCCCCOS(=O)(=O)O
Number of atoms	42
Net Charge	-1
Forcefield	multiple
Molecule ID	703809
Tautomer Group ID	None
ChemSpider ID	8448
PDB hetId	SDS
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

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

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.
	Angles
	Dihedrals

Data

Current Processing State	Completed
Total Processing Time	8:59:05 (hh:mm:ss)

Other conformers for this molecule (1-18 of 18)

Compare All Topologies (19)RMSD Matrix (19)

Molid	Formula	Iupac	Common Name	Atoms	Charge	Curation	Visibility	Δ Qm Optimized Energy (kJ.mol^-1)	Compare
345255	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	-11.753	Compare with
366762	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	-6.258	Compare with
458847	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	-23.323	Compare with
540140	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	-22.942	Compare with
611907	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	-18.988	Compare with
7307	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	-18.939	Compare with
20290	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	-21.949	Compare with
48287	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	6.043	Compare with
338399	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	-23.008	Compare with
349178	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	-21.929	Compare with
370866	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	-23.007	Compare with
516891	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	-5.784	Compare with
573465	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	-11.594	Compare with
2219	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	-1.529	Compare with
648038	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	-23.002	Compare with
10464	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	-23.343	Compare with
23921	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	16.953	Compare with
274180	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public	-14.766	Compare with

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Similar compounds (1-40 of 40)

Molid	Formula	Iupac	Common Name	Atoms	Charge	Curation	Visibility
23921	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
20290	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
611907	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
345255	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
7307	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
6662	C₁₂H₂₆O₄S	Dodecyl hydrogen sulfate ...	laurylsulfate	43	0	ATB	Public
338399	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
304294	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
458847	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
274180	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
365286	C₁₂H₂₆O₄S	Dodecyl hydrogen sulfate ...	laurylsulfate	43	0	ATB	Public
27734	C₁₂H₂₆O₄S	Dodecyl hydrogen sulfate ...	laurylsulfate	43	0	ATB	Public
21631	C₁₂H₂₆O₄S	Dodecyl hydrogen sulfate ...	laurylsulfate	43	0	ATB	Public
648038	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
349178	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
10464	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
573465	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
6663	C₁₂H₂₆O₄S	Dodecyl hydrogen sulfate ...	laurylsulfate	43	0	ATB	Public
540140	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
2219	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
516891	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
370866	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
366762	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
48287	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	ATB	Public
704147	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	0	Error	Public
349519	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	0	Error	Public
573464	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	0	Error	Public
343868	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	Error	Public
533919	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	-	42	-2	Error	Public
533917	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	-	42	-2	Error	Public
367616	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	0	Error	Public
262053	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	0	Error	Public
354847	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	0	Error	Public
344560	C₁₂O₄S	-	-	17	0	Error	Public
343748	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	-1	Error	Public
533918	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	-	42	-2	Error	Public
336182	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	0	Error	Public
303496	C₁₂O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	17	0	Error	Public
266831	C₁₂O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	17	-1	Error	Public
364670	C₁₂H₂₅O₄S	Dodecyl hydrogen sulfate ...	laurilsulfate	42	0	Error	Public

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Conditions of Use

ATB Pipeline Setting

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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

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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laurilsulfate | C₁₂H₂₅O₄S | MD Topology | NMR | X-Ray

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Molecule Information

Format

Molecular Dynamics (MD) Files

X-Ray - Docking Files

NMR Parameters

¹H NMR Spectrum

Fragment-Based Charges

Topology History

Processing Information

QM Processing Stage

Data

Other conformers for this molecule (1-18 of 18)

Similar compounds (1-40 of 40)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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Molecule Information

Format

Molecular Dynamics (MD) Files

X-Ray - Docking Files

NMR Parameters

1H NMR Spectrum

Fragment-Based Charges

Topology History

Processing Information

QM Processing Stage

Data

Other conformers for this molecule (1-18 of 18)

Similar compounds (1-40 of 40)

Conditions of Use

ATB Pipeline Setting

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Submit New Solvation Free Energy Computation

Contact

Contributors

Supported By

Automated Topology Builder (ATB) and Repository
Version 3.0

laurilsulfate | C₁₂H₂₅O₄S | MD Topology | NMR | X-Ray

¹H NMR Spectrum