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ChemoSophia is a company specializing in software development and its online application for cheminformatics, bioinformatics, computational toxicology researches as well as physicochemical properties calculation. Our main customers are pharmaceutical, biotechnology and agrochemical companies, as well as academic research groups and environmental agencies integrating computations in their services and products as well as in environmental protection.

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Now we are calculating 1823 molecules
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Parameters of SDF file for software for list of molecules (or one molecule or ChemoSophia multiconformational molecular model)
Software

Calculation software:
Elements


Electron properties calculation (Search for critical points of electron density)

1-102 (H-No)

3D and 4D QSAR model construction for further prognosis of My BioActivity

1-102 (H-No)

Biological activity prediction

1-102 (H-No)

Fast integration over atomic basins (neglect of higher than 6-th order electron overlaps (six-center integrals))

1-102 (H-No)

Integration over atomic basins (two, three, four, five, six-center,... N-center integrals, where N is number of atoms in the structure)

1-102 (H-No)

Superimposition of molecules

1-102 (H-No)

Superimposition of conformers of 4D structure (only for file_mc.sdf files made by ChemoSophia software)

1-102 (H-No)

Physicochemical properties for ELEMENTORGANIC and INORGANIC molecules- enthalpy, entropy, Gibbs free energy

1-39 (H-Y), except inert gases 2,10,18,36(He, Ne, Ar, Kr)

Physicochemical properties for ORGANIC molecules - enthalpy, entropy, Gibbs free energy, heat capacity (specific heat), bioconcentration factor

organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)

Physicochemical properties for organic molecules:
pKa for acids
pKa for bases
logP(P is octanol - water partitition coefficient)
Density of liquids
Critical parameters (critical pressure, critical volume, critical temperature, critical density)
Virial coefficients for van der Waals equation
Boiling point
Toxicity
Water solubility
Melting point

organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)











Calculation of descriptors

1-102 (H-No)

Calculation of Descriptors for Multi-Conformational Model

1-102 (H-No)

ChemoSophia elastic molecular model

1-102 (H-No)

ChemoSophia partial activity prediction (biological activity prediction for multiconformational model (4D model))

organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)

Optimization software:
Local minimum search


organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)

Fast restricted global minimum search

organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)

Extended global minimum search

organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)

Extended global minimum search+construction of multiconformational molecular model

organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)

Extended global minimum search+construction of multiconformational molecular model for chiral molecules without inversion

organogens and halogens: 1,6,7,8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)

Local minimum search for large molecules

organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)

Hydrogens positions refinement

organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)


 
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