CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38709_s0 (12451)

Formula C₄H₅O₄S

MW 149.14

InChIKey NJRXVEJTAYWCQJ-IOEWFPHFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP -0.1559

PSA 113.4

MR 32.8146

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.69597

PM7_Total_Energy_ev -1919.56751

PM7_Electronic_Energy_ev -7789.2616

PM7_Dipole_Debye 8.23777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.564

PM7_LUMO_Energy_ev 3.906

PM7_COSMO_Area_square_ang 162.18

PM7_COSMO_Volue_cubic_ang 160.94

PM7_Electron_Affinity_ev -3.906

PM7_Ionization_Energy_ev 3.564

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev 0.171

PM7_Electronigativity_ev -0.171

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 0.003914457831325301

OPENEYE_Name (2~{S})-1,4-dihydroxy-1,4-dioxo-butane-2-thiolate

SMILES C(=O)(CC(C(=O)O)[S-])O

Canonical_SMILES OC(=O)C[C@@H](C(=O)O)S

InChI 1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1/fC4H5O4S/h9h,5,7H/q-1

InChI_3D 1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,7,6,8,9/E:(5,6)(7,8)/F:3,4,1,2,7,5,8,6,9/rA:14cCCCCOOOOS-HHHHH/rB:;s1;s2s3;d1;d2;s1;s2;s4;s3;s3;s4;s7;s8;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;

Duplicates ChEBI38709_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38709_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38709_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38709_s0.sdf

Formula	C₄H₅O₄S
MW	149.14
InChIKey	NJRXVEJTAYWCQJ-IOEWFPHFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	-0.1559
PSA	113.4
MR	32.8146
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.69597
PM7_Total_Energy_ev	-1919.56751
PM7_Electronic_Energy_ev	-7789.2616
PM7_Dipole_Debye	8.23777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.564
PM7_LUMO_Energy_ev	3.906
PM7_COSMO_Area_square_ang	162.18
PM7_COSMO_Volue_cubic_ang	160.94
PM7_Electron_Affinity_ev	-3.906
PM7_Ionization_Energy_ev	3.564
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	0.171
PM7_Electronigativity_ev	-0.171
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	0.003914457831325301
OPENEYE_Name	(2~{S})-1,4-dihydroxy-1,4-dioxo-butane-2-thiolate
SMILES	C(=O)(CC(C(=O)O)[S-])O
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)S
InChI	1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1/fC4H5O4S/h9h,5,7H/q-1
InChI_3D	1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,7,6,8,9/E:(5,6)(7,8)/F:3,4,1,2,7,5,8,6,9/rA:14cCCCCOOOOS-HHHHH/rB:;s1;s2s3;d1;d2;s1;s2;s4;s3;s3;s4;s7;s8;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;
Duplicates	ChEBI38709_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38709_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38709_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38709_s0.sdf