CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25255 (7486)

Formula C₂H₆O₃S

MW 110.13

InChIKey MBABOKRGFJTBAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP 0.6732

PSA 51.75

MR 21.777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.46863

PM7_Total_Energy_ev -1389.30635

PM7_Electronic_Energy_ev -4967.61423

PM7_Dipole_Debye 3.02554

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.403

PM7_LUMO_Energy_ev 0.529

PM7_COSMO_Area_square_ang 128.17

PM7_COSMO_Volue_cubic_ang 115.97

PM7_Electron_Affinity_ev -0.529

PM7_Ionization_Energy_ev 11.403

PM7_Energy_Gap_ev 11.932

PM7_Global_Hardness_ev 5.966

PM7_Global_Softness_ev 0.16761649346295676

PM7_Chemical_Potential_ev -5.437

PM7_Electronigativity_ev 5.437

PM7_Back_Donation_Energy_ev -1.4915

PM7_Electrophilicity_ev 2.4774529835735835

OPENEYE_Name methyl methanesulfonate

SMILES COS(=O)(=O)C

Canonical_SMILES COS(=O)(=O)C

InChI 1/C2H6O3S/c1-5-6(2,3)4/h1-2H3

InChI_3D 1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6/E:(3,4)/CRV:6.6/rA:12nCCOOOSHHHHHH/rB:;;;s1;s2d3d4s5;s1;s1;s1;s2;s2;s2;/rC:;0,3,0;1,2,0;-1,2,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,3,0;.5,3,0;0,3.5,0;

Duplicates ChEBI25255

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25255.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25255.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25255.sdf

Formula	C₂H₆O₃S
MW	110.13
InChIKey	MBABOKRGFJTBAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	0.6732
PSA	51.75
MR	21.777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.46863
PM7_Total_Energy_ev	-1389.30635
PM7_Electronic_Energy_ev	-4967.61423
PM7_Dipole_Debye	3.02554
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.403
PM7_LUMO_Energy_ev	0.529
PM7_COSMO_Area_square_ang	128.17
PM7_COSMO_Volue_cubic_ang	115.97
PM7_Electron_Affinity_ev	-0.529
PM7_Ionization_Energy_ev	11.403
PM7_Energy_Gap_ev	11.932
PM7_Global_Hardness_ev	5.966
PM7_Global_Softness_ev	0.16761649346295676
PM7_Chemical_Potential_ev	-5.437
PM7_Electronigativity_ev	5.437
PM7_Back_Donation_Energy_ev	-1.4915
PM7_Electrophilicity_ev	2.4774529835735835
OPENEYE_Name	methyl methanesulfonate
SMILES	COS(=O)(=O)C
Canonical_SMILES	COS(=O)(=O)C
InChI	1/C2H6O3S/c1-5-6(2,3)4/h1-2H3
InChI_3D	1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6/E:(3,4)/CRV:6.6/rA:12nCCOOOSHHHHHH/rB:;;;s1;s2d3d4s5;s1;s1;s1;s2;s2;s2;/rC:;0,3,0;1,2,0;-1,2,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,3,0;.5,3,0;0,3.5,0;
Duplicates	ChEBI25255
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25255.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25255.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25255.sdf