CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17163 (6188)

Formula C₄H₈O₃S

MW 136.17

InChIKey OKHCZJYTWZIFMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP -0.7708

PSA 82.83

MR 31.4566

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.43757

PM7_Total_Energy_ev -1661.97179

PM7_Electronic_Energy_ev -6917.46023

PM7_Dipole_Debye 2.5471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.563

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 157.68

PM7_COSMO_Volue_cubic_ang 154.29

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 9.563

PM7_Energy_Gap_ev 8.603

PM7_Global_Hardness_ev 4.3015

PM7_Global_Softness_ev 0.2324770428920144

PM7_Chemical_Potential_ev -5.2615

PM7_Electronigativity_ev 5.2615

PM7_Back_Donation_Energy_ev -1.075375

PM7_Electrophilicity_ev 3.2178754213646403

OPENEYE_Name ~{S}-methyl (2~{R})-2,3-dihydroxypropanethioate

SMILES C(=O)(C(CO)O)SC

Canonical_SMILES CSC(=O)[C@@H](CO)O

InChI 1/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3

InChI_3D 1S/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1

AuxInfo 1/0/N:2,3,4,1,6,7,5,8/rA:16cCCCCOOOSHHHHHHHH/rB:;;s1s3;d1;s3;s4;s1s2;s2;s2;s2;s3;s3;s4;s6;s7;/rC:;0,1.7321,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-1.5,-2.5981,0;.366,-1.366,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-1.25,-3.0311,0;.799,-1.116,0;

Duplicates ChEBI17163

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17163.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17163.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17163.sdf

Formula	C₄H₈O₃S
MW	136.17
InChIKey	OKHCZJYTWZIFMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	-0.7708
PSA	82.83
MR	31.4566
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.43757
PM7_Total_Energy_ev	-1661.97179
PM7_Electronic_Energy_ev	-6917.46023
PM7_Dipole_Debye	2.5471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.563
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	157.68
PM7_COSMO_Volue_cubic_ang	154.29
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	9.563
PM7_Energy_Gap_ev	8.603
PM7_Global_Hardness_ev	4.3015
PM7_Global_Softness_ev	0.2324770428920144
PM7_Chemical_Potential_ev	-5.2615
PM7_Electronigativity_ev	5.2615
PM7_Back_Donation_Energy_ev	-1.075375
PM7_Electrophilicity_ev	3.2178754213646403
OPENEYE_Name	~{S}-methyl (2~{R})-2,3-dihydroxypropanethioate
SMILES	C(=O)(C(CO)O)SC
Canonical_SMILES	CSC(=O)[C@@H](CO)O
InChI	1/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3
InChI_3D	1S/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1
AuxInfo	1/0/N:2,3,4,1,6,7,5,8/rA:16cCCCCOOOSHHHHHHHH/rB:;;s1s3;d1;s3;s4;s1s2;s2;s2;s2;s3;s3;s4;s6;s7;/rC:;0,1.7321,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-1.5,-2.5981,0;.366,-1.366,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-1.25,-3.0311,0;.799,-1.116,0;
Duplicates	ChEBI17163
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17163.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17163.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17163.sdf