CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16208 (5462)

Formula C₃H₄O₃S

MW 120.12

InChIKey OJOLFAIGOXZBCI-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP -0.4301

PSA 93.17

MR 26.4358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.30311

PM7_Total_Energy_ev -1484.91094

PM7_Electronic_Energy_ev -5213.80075

PM7_Dipole_Debye 2.4462

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 139.21

PM7_COSMO_Volue_cubic_ang 129.1

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 3.1703496129188338

OPENEYE_Name 2-oxo-3-sulfanyl-propanoic acid

SMILES C(=O)(C(=O)O)CS

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

InChI 1/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/f/h5H

InChI_3D 1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)

AuxInfo 1/1/N:3,1,2,4,5,6,7/E:(5,6)/F:3,1,2,4,6,5,7/rA:11nCCCOOOSHHHH/rB:s1;s1;d1;d2;s2;s3;s3;s3;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1,1.7321,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-1.5,1.7321,0;

Duplicates ChEBI16208

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16208.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16208.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16208.sdf

Formula	C₃H₄O₃S
MW	120.12
InChIKey	OJOLFAIGOXZBCI-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	-0.4301
PSA	93.17
MR	26.4358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.30311
PM7_Total_Energy_ev	-1484.91094
PM7_Electronic_Energy_ev	-5213.80075
PM7_Dipole_Debye	2.4462
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	139.21
PM7_COSMO_Volue_cubic_ang	129.1
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	3.1703496129188338
OPENEYE_Name	2-oxo-3-sulfanyl-propanoic acid
SMILES	C(=O)(C(=O)O)CS
Canonical_SMILES	OC(=O)C(=O)CS
InChI	1/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/f/h5H
InChI_3D	1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)
AuxInfo	1/1/N:3,1,2,4,5,6,7/E:(5,6)/F:3,1,2,4,6,5,7/rA:11nCCCOOOSHHHH/rB:s1;s1;d1;d2;s2;s3;s3;s3;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1,1.7321,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-1.5,1.7321,0;
Duplicates	ChEBI16208
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16208.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16208.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16208.sdf