CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23994 (7442)

Formula C₃H₈O₃S

MW 124.15

InChIKey PLUBXMRUUVWRLT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 3

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 -0.42

logP 1.0633

PSA 51.75

MR 26.584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.73148

PM7_Total_Energy_ev -1539.361

PM7_Electronic_Energy_ev -6114.05105

PM7_Dipole_Debye 3.27648

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.249

PM7_LUMO_Energy_ev 0.582

PM7_COSMO_Area_square_ang 148.62

PM7_COSMO_Volue_cubic_ang 137.1

PM7_Electron_Affinity_ev -0.582

PM7_Ionization_Energy_ev 11.249

PM7_Energy_Gap_ev 11.831

PM7_Global_Hardness_ev 5.9155

PM7_Global_Softness_ev 0.1690474178006931

PM7_Chemical_Potential_ev -5.3335

PM7_Electronigativity_ev 5.3335

PM7_Back_Donation_Energy_ev -1.478875

PM7_Electrophilicity_ev 2.404380208773561

OPENEYE_Name ethyl methanesulfonate

SMILES CCOS(=O)(=O)C

Canonical_SMILES CCOS(=O)(=O)C

InChI 1/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3

InChI_3D 1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(4,5)/CRV:7.6/rA:15nCCCOOOSHHHHHHHH/rB:;s1;;;s3;s2d4d5s6;s1;s1;s1;s2;s2;s2;s3;s3;/rC:;3,1,0;0,1,0;2,0,0;2,2,0;1,1,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;3,1.5,0;3,.5,0;3.5,1,0;0,1.5,0;-.5,1,0;

Duplicates ChEBI23994

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23994.sdf

Formula	C₃H₈O₃S
MW	124.15
InChIKey	PLUBXMRUUVWRLT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	3
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	-0.42
logP	1.0633
PSA	51.75
MR	26.584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.73148
PM7_Total_Energy_ev	-1539.361
PM7_Electronic_Energy_ev	-6114.05105
PM7_Dipole_Debye	3.27648
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.249
PM7_LUMO_Energy_ev	0.582
PM7_COSMO_Area_square_ang	148.62
PM7_COSMO_Volue_cubic_ang	137.1
PM7_Electron_Affinity_ev	-0.582
PM7_Ionization_Energy_ev	11.249
PM7_Energy_Gap_ev	11.831
PM7_Global_Hardness_ev	5.9155
PM7_Global_Softness_ev	0.1690474178006931
PM7_Chemical_Potential_ev	-5.3335
PM7_Electronigativity_ev	5.3335
PM7_Back_Donation_Energy_ev	-1.478875
PM7_Electrophilicity_ev	2.404380208773561
OPENEYE_Name	ethyl methanesulfonate
SMILES	CCOS(=O)(=O)C
Canonical_SMILES	CCOS(=O)(=O)C
InChI	1/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3
InChI_3D	1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(4,5)/CRV:7.6/rA:15nCCCOOOSHHHHHHHH/rB:;s1;;;s3;s2d4d5s6;s1;s1;s1;s2;s2;s2;s3;s3;/rC:;3,1,0;0,1,0;2,0,0;2,2,0;1,1,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;3,1.5,0;3,.5,0;3.5,1,0;0,1.5,0;-.5,1,0;
Duplicates	ChEBI23994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23994.sdf