CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193093 (106523)

Formula C₃H₂O₅S

MW 150.11

InChIKey UJTXYFXSCAQCRB-GJSCYYIDNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.22

logP 0.5533

PSA 100.05

MR 28.3686

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.8108

PM7_Total_Energy_ev -2048.66857

PM7_Electronic_Energy_ev -7655.22885

PM7_Dipole_Debye 5.93406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.231

PM7_LUMO_Energy_ev 8.397

PM7_COSMO_Area_square_ang 147.76

PM7_COSMO_Volue_cubic_ang 141.69

PM7_Electron_Affinity_ev -8.397

PM7_Ionization_Energy_ev 1.231

PM7_Energy_Gap_ev 9.628

PM7_Global_Hardness_ev 4.814

PM7_Global_Softness_ev 0.2077274615704196

PM7_Chemical_Potential_ev 3.583

PM7_Electronigativity_ev -3.583

PM7_Back_Donation_Energy_ev -1.2035

PM7_Electrophilicity_ev 1.3333910469464063

OPENEYE_Name (~{Z})-3-sulfonatoprop-2-enoate

SMILES C(=CS(=O)(=O)[O-])C(=O)[O-]

Canonical_SMILES OC(=O)/C=CS(=O)(=O)O

InChI 1/C3H4O5S/c4-3(5)1-2-9(6,7)8/h1-2H,(H,4,5)(H,6,7,8)/p-2/fC3H2O5S/q-2

InChI_3D 1S/C3H4O5S/c4-3(5)1-2-9(6,7)8/h1-2H,(H,4,5)(H,6,7,8)/b2-1-

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9/E:(4,5)(6,7,8)/F:m/E:m/CRV:9.6/rA:11nCCCO-O-OOOSHH/rB:w1;s1;s3;;d3;;;s2s5d7d8;s1;s2;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;.5,-2.5981,0;-1.5,.866,0;.866,-1.2321,0;-.866,-2.2321,0;0,-1.7321,0;.5,0,0;-1,-.866,0;

Duplicates ChEBI193093

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193093.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193093.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193093.sdf

Formula	C₃H₂O₅S
MW	150.11
InChIKey	UJTXYFXSCAQCRB-GJSCYYIDNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.22
logP	0.5533
PSA	100.05
MR	28.3686
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.8108
PM7_Total_Energy_ev	-2048.66857
PM7_Electronic_Energy_ev	-7655.22885
PM7_Dipole_Debye	5.93406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.231
PM7_LUMO_Energy_ev	8.397
PM7_COSMO_Area_square_ang	147.76
PM7_COSMO_Volue_cubic_ang	141.69
PM7_Electron_Affinity_ev	-8.397
PM7_Ionization_Energy_ev	1.231
PM7_Energy_Gap_ev	9.628
PM7_Global_Hardness_ev	4.814
PM7_Global_Softness_ev	0.2077274615704196
PM7_Chemical_Potential_ev	3.583
PM7_Electronigativity_ev	-3.583
PM7_Back_Donation_Energy_ev	-1.2035
PM7_Electrophilicity_ev	1.3333910469464063
OPENEYE_Name	(~{Z})-3-sulfonatoprop-2-enoate
SMILES	C(=CS(=O)(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)/C=CS(=O)(=O)O
InChI	1/C3H4O5S/c4-3(5)1-2-9(6,7)8/h1-2H,(H,4,5)(H,6,7,8)/p-2/fC3H2O5S/q-2
InChI_3D	1S/C3H4O5S/c4-3(5)1-2-9(6,7)8/h1-2H,(H,4,5)(H,6,7,8)/b2-1-
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9/E:(4,5)(6,7,8)/F:m/E:m/CRV:9.6/rA:11nCCCO-O-OOOSHH/rB:w1;s1;s3;;d3;;;s2s5d7d8;s1;s2;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;.5,-2.5981,0;-1.5,.866,0;.866,-1.2321,0;-.866,-2.2321,0;0,-1.7321,0;.5,0,0;-1,-.866,0;
Duplicates	ChEBI193093
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193093.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193093.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193093.sdf