CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28580 (8287)

Formula C₃H₆O₃S

MW 122.14

InChIKey OLQOVQTWRIJPRE-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP -0.6383

PSA 96.33

MR 27.3976

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.22559

PM7_Total_Energy_ev -1512.55691

PM7_Electronic_Energy_ev -5751.23872

PM7_Dipole_Debye 2.79446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.415

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 139.76

PM7_COSMO_Volue_cubic_ang 135.65

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 9.415

PM7_Energy_Gap_ev 8.619

PM7_Global_Hardness_ev 4.3095

PM7_Global_Softness_ev 0.2320454809142592

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -1.077375

PM7_Electrophilicity_ev 3.0242638647174847

OPENEYE_Name (2~{R})-2-hydroxy-3-sulfanyl-propanoic acid

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

Canonical_SMILES O[C@H](C(=O)O)CS

InChI 1/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/f/h5H

InChI_3D 1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,6,4,5,7/E:(5,6)/F:2,3,1,6,5,4,7/rA:13cCCCOOOSHHHHHH/rB:;s1s2;d1;s1;s3;s2;s2;s2;s3;s5;s6;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.5,-2.5981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;.799,-1.116,0;-1.25,-3.0311,0;

Duplicates ChEBI28580

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28580.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28580.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28580.sdf

Formula	C₃H₆O₃S
MW	122.14
InChIKey	OLQOVQTWRIJPRE-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	-0.6383
PSA	96.33
MR	27.3976
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.22559
PM7_Total_Energy_ev	-1512.55691
PM7_Electronic_Energy_ev	-5751.23872
PM7_Dipole_Debye	2.79446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.415
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	139.76
PM7_COSMO_Volue_cubic_ang	135.65
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	9.415
PM7_Energy_Gap_ev	8.619
PM7_Global_Hardness_ev	4.3095
PM7_Global_Softness_ev	0.2320454809142592
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-1.077375
PM7_Electrophilicity_ev	3.0242638647174847
OPENEYE_Name	(2~{R})-2-hydroxy-3-sulfanyl-propanoic acid
SMILES	C(=O)(C(CS)O)O
Canonical_SMILES	O[C@H](C(=O)O)CS
InChI	1/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/f/h5H
InChI_3D	1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,6,4,5,7/E:(5,6)/F:2,3,1,6,5,4,7/rA:13cCCCOOOSHHHHHH/rB:;s1s2;d1;s1;s3;s2;s2;s2;s3;s5;s6;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.5,-2.5981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;.799,-1.116,0;-1.25,-3.0311,0;
Duplicates	ChEBI28580
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28580.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28580.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28580.sdf