CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17827 (6657)

Formula C₃H₈O₃S₂

MW 156.21

InChIKey FGMRHOCVEPGURB-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP 1.318

PSA 88.05

MR 34.6618

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.97394

PM7_Total_Energy_ev -1716.22334

PM7_Electronic_Energy_ev -7117.89942

PM7_Dipole_Debye 2.81005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -0.212

PM7_COSMO_Area_square_ang 168.92

PM7_COSMO_Volue_cubic_ang 166.01

PM7_Electron_Affinity_ev 0.212

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 8.645

PM7_Global_Hardness_ev 4.3225

PM7_Global_Softness_ev 0.2313475997686524

PM7_Chemical_Potential_ev -4.5345

PM7_Electronigativity_ev 4.5345

PM7_Back_Donation_Energy_ev -1.080625

PM7_Electrophilicity_ev 2.3784488432620012

OPENEYE_Name 2-methylsulfanylethanesulfonic acid

SMILES CSCCS(=O)(=O)O

Canonical_SMILES CSCCS(=O)(=O)O

InChI 1/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/f/h4H

InChI_3D 1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(4,5,6)/F:1,2,3,6,4,5,7,8/E:(5,6)/CRV:8.6/rA:16nCCCOOOSSHHHHHHHH/rB:;s2;;;;s1s2;s3d4d5s6;s1;s1;s1;s2;s2;s3;s3;s6;/rC:;0,2,0;0,3,0;-1,4,0;1,4,0;0,5,0;0,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.433,5.25,0;

Duplicates ChEBI17827

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17827.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17827.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17827.sdf

Formula	C₃H₈O₃S₂
MW	156.21
InChIKey	FGMRHOCVEPGURB-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	1.318
PSA	88.05
MR	34.6618
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.97394
PM7_Total_Energy_ev	-1716.22334
PM7_Electronic_Energy_ev	-7117.89942
PM7_Dipole_Debye	2.81005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-0.212
PM7_COSMO_Area_square_ang	168.92
PM7_COSMO_Volue_cubic_ang	166.01
PM7_Electron_Affinity_ev	0.212
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	8.645
PM7_Global_Hardness_ev	4.3225
PM7_Global_Softness_ev	0.2313475997686524
PM7_Chemical_Potential_ev	-4.5345
PM7_Electronigativity_ev	4.5345
PM7_Back_Donation_Energy_ev	-1.080625
PM7_Electrophilicity_ev	2.3784488432620012
OPENEYE_Name	2-methylsulfanylethanesulfonic acid
SMILES	CSCCS(=O)(=O)O
Canonical_SMILES	CSCCS(=O)(=O)O
InChI	1/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/f/h4H
InChI_3D	1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(4,5,6)/F:1,2,3,6,4,5,7,8/E:(5,6)/CRV:8.6/rA:16nCCCOOOSSHHHHHHHH/rB:;s2;;;;s1s2;s3d4d5s6;s1;s1;s1;s2;s2;s3;s3;s6;/rC:;0,2,0;0,3,0;-1,4,0;1,4,0;0,5,0;0,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.433,5.25,0;
Duplicates	ChEBI17827
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17827.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17827.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17827.sdf