CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1665_s0 (376)

Formula C₃H₄O₅S

MW 152.12

InChIKey JXYLQEMXCAAMOL-AOTPWWKUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.21

logP -0.2725

PSA 110.88

MR 28.3561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.16385

PM7_Total_Energy_ev -2075.29038

PM7_Electronic_Energy_ev -8127.79283

PM7_Dipole_Debye 2.31603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.63

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 153.69

PM7_COSMO_Volue_cubic_ang 149.99

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 9.63

PM7_Energy_Gap_ev 8.801

PM7_Global_Hardness_ev 4.4005

PM7_Global_Softness_ev 0.22724690376093626

PM7_Chemical_Potential_ev -5.2295

PM7_Electronigativity_ev 5.2295

PM7_Back_Donation_Energy_ev -1.100125

PM7_Electrophilicity_ev 3.107336694693785

OPENEYE_Name 3-[(~{S})-hydroxysulfinyl]-2-oxo-propanoic acid

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

Canonical_SMILES O[S@](=O)CC(=O)C(=O)O

InChI 1/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/f/h5,7H

InChI_3D 1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)

AuxInfo 1/1/N:3,1,2,4,5,7,6,8,9/E:(5,6)(7,8)/F:3,1,2,4,7,5,8,6,9/rA:13cCCCOOOOOSHHHH/rB:s1;s1;d1;d2;;s2;;s3d6s8;s3;s3;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-.5,2.5981,0;-1,1.7321,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-.75,3.0311,0;

Duplicates ChEBI1665_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1665_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1665_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1665_s0.sdf

Formula	C₃H₄O₅S
MW	152.12
InChIKey	JXYLQEMXCAAMOL-AOTPWWKUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.21
logP	-0.2725
PSA	110.88
MR	28.3561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.16385
PM7_Total_Energy_ev	-2075.29038
PM7_Electronic_Energy_ev	-8127.79283
PM7_Dipole_Debye	2.31603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.63
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	153.69
PM7_COSMO_Volue_cubic_ang	149.99
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	9.63
PM7_Energy_Gap_ev	8.801
PM7_Global_Hardness_ev	4.4005
PM7_Global_Softness_ev	0.22724690376093626
PM7_Chemical_Potential_ev	-5.2295
PM7_Electronigativity_ev	5.2295
PM7_Back_Donation_Energy_ev	-1.100125
PM7_Electrophilicity_ev	3.107336694693785
OPENEYE_Name	3-[(~{S})-hydroxysulfinyl]-2-oxo-propanoic acid
SMILES	C(=O)(C(=O)O)CS(=O)O
Canonical_SMILES	O[S@](=O)CC(=O)C(=O)O
InChI	1/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/f/h5,7H
InChI_3D	1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)
AuxInfo	1/1/N:3,1,2,4,5,7,6,8,9/E:(5,6)(7,8)/F:3,1,2,4,7,5,8,6,9/rA:13cCCCOOOOOSHHHH/rB:s1;s1;d1;d2;;s2;;s3d6s8;s3;s3;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-.5,2.5981,0;-1,1.7321,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-.75,3.0311,0;
Duplicates	ChEBI1665_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1665_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1665_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1665_s0.sdf