CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38714_s0 (12455)

Formula C₄H₄O₄S

MW 148.13

InChIKey NJRXVEJTAYWCQJ-JGWRIITBNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.77

logP -0.1559

PSA 113.4

MR 32.8146

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.34755

PM7_Total_Energy_ev -1903.84441

PM7_Electronic_Energy_ev -7551.45187

PM7_Dipole_Debye 11.97648

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.362

PM7_LUMO_Energy_ev 7.613

PM7_COSMO_Area_square_ang 160.61

PM7_COSMO_Volue_cubic_ang 160.22

PM7_Electron_Affinity_ev -7.613

PM7_Ionization_Energy_ev -0.362

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev 3.9875

PM7_Electronigativity_ev -3.9875

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 2.1928225417183835

OPENEYE_Name (2~{S})-4-hydroxy-4-oxo-2-sulfido-butanoate

SMILES C(=O)(C(CC(=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-2/fC4H4O4S/h9h,5H/q-2

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:3,4,2,1,7,8,5,6,9/E:(5,6)(7,8)/F:3,4,2,1,8,7,5,6,9/E:(7,8)/rA:13cCCCCO-OOOS-HHHH/rB:;s2;s1s3;s1;d1;d2;s2;s4;s3;s3;s4;s8;/rC:;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;.366,-1.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.25,-3.8971,0;

Duplicates ChEBI38714_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38714_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38714_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38714_s0.sdf

Formula	C₄H₄O₄S
MW	148.13
InChIKey	NJRXVEJTAYWCQJ-JGWRIITBNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.77
logP	-0.1559
PSA	113.4
MR	32.8146
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.34755
PM7_Total_Energy_ev	-1903.84441
PM7_Electronic_Energy_ev	-7551.45187
PM7_Dipole_Debye	11.97648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.362
PM7_LUMO_Energy_ev	7.613
PM7_COSMO_Area_square_ang	160.61
PM7_COSMO_Volue_cubic_ang	160.22
PM7_Electron_Affinity_ev	-7.613
PM7_Ionization_Energy_ev	-0.362
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	3.9875
PM7_Electronigativity_ev	-3.9875
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	2.1928225417183835
OPENEYE_Name	(2~{S})-4-hydroxy-4-oxo-2-sulfido-butanoate
SMILES	C(=O)(C(CC(=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-2/fC4H4O4S/h9h,5H/q-2
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:3,4,2,1,7,8,5,6,9/E:(5,6)(7,8)/F:3,4,2,1,8,7,5,6,9/E:(7,8)/rA:13cCCCCO-OOOS-HHHH/rB:;s2;s1s3;s1;d1;d2;s2;s4;s3;s3;s4;s8;/rC:;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;.366,-1.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.25,-3.8971,0;
Duplicates	ChEBI38714_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38714_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38714_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38714_s0.sdf