CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38712_s0 (12452)

Formula C₄H₄O₄S

MW 148.13

InChIKey NJRXVEJTAYWCQJ-MBQZPGGANA-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 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP -0.1559

PSA 113.4

MR 32.8146

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.3349

PM7_Total_Energy_ev -1904.53892

PM7_Electronic_Energy_ev -7444.2572

PM7_Dipole_Debye 7.78249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.449

PM7_LUMO_Energy_ev 6.227

PM7_COSMO_Area_square_ang 159.9

PM7_COSMO_Volue_cubic_ang 157.7

PM7_Electron_Affinity_ev -6.227

PM7_Ionization_Energy_ev 1.449

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev 2.389

PM7_Electronigativity_ev -2.389

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 0.7435280093798854

OPENEYE_Name (2~{S})-2-sulfanylbutanedioate

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-2/fC4H4O4S/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:3,4,1,2,5,7,6,8,9/E:(5,6)(7,8)/F:m/E:m/rA:13cCCCCO-O-OOSHHHH/rB:;s1;s2s3;s1;s2;d1;d2;s4;s3;s3;s4;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2.299,-1.4821,0;

Duplicates ChEBI38712_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38712_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38712_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38712_s0.sdf

Formula	C₄H₄O₄S
MW	148.13
InChIKey	NJRXVEJTAYWCQJ-MBQZPGGANA-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	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	-0.1559
PSA	113.4
MR	32.8146
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.3349
PM7_Total_Energy_ev	-1904.53892
PM7_Electronic_Energy_ev	-7444.2572
PM7_Dipole_Debye	7.78249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.449
PM7_LUMO_Energy_ev	6.227
PM7_COSMO_Area_square_ang	159.9
PM7_COSMO_Volue_cubic_ang	157.7
PM7_Electron_Affinity_ev	-6.227
PM7_Ionization_Energy_ev	1.449
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	2.389
PM7_Electronigativity_ev	-2.389
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	0.7435280093798854
OPENEYE_Name	(2~{S})-2-sulfanylbutanedioate
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-2/fC4H4O4S/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:3,4,1,2,5,7,6,8,9/E:(5,6)(7,8)/F:m/E:m/rA:13cCCCCO-O-OOSHHHH/rB:;s1;s2s3;s1;s2;d1;d2;s4;s3;s3;s4;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2.299,-1.4821,0;
Duplicates	ChEBI38712_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38712_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38712_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38712_s0.sdf