CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38707_s0 (12450)

Formula C₄H₅O₄S

MW 149.14

InChIKey NJRXVEJTAYWCQJ-JDFZYBQJNA-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 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP -0.1559

PSA 113.4

MR 32.8146

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.98444

PM7_Total_Energy_ev -1919.45183

PM7_Electronic_Energy_ev -7826.95388

PM7_Dipole_Debye 9.67198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.89

PM7_LUMO_Energy_ev 2.131

PM7_COSMO_Area_square_ang 159.86

PM7_COSMO_Volue_cubic_ang 159.91

PM7_Electron_Affinity_ev -2.131

PM7_Ionization_Energy_ev 4.89

PM7_Energy_Gap_ev 7.021

PM7_Global_Hardness_ev 3.5105

PM7_Global_Softness_ev 0.2848597065945022

PM7_Chemical_Potential_ev -1.3795

PM7_Electronigativity_ev 1.3795

PM7_Back_Donation_Energy_ev -0.877625

PM7_Electrophilicity_ev 0.2710468950291981

OPENEYE_Name (3~{S})-4-hydroxy-4-oxo-3-sulfanyl-butanoate

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/h7H/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:3,4,1,2,5,6,7,8,9/E:(5,6)(7,8)/F:3,4,1,2,5,6,8,7,9/E:(5,6)/rA:14cCCCCO-OOOSHHHHH/rB:;s1;s2s3;s1;d1;d2;s2;s4;s3;s3;s4;s8;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.25,-3.8971,0;-2.299,-1.4821,0;

Duplicates ChEBI38707_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38707_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38707_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38707_s0.sdf

Formula	C₄H₅O₄S
MW	149.14
InChIKey	NJRXVEJTAYWCQJ-JDFZYBQJNA-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	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	-0.1559
PSA	113.4
MR	32.8146
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.98444
PM7_Total_Energy_ev	-1919.45183
PM7_Electronic_Energy_ev	-7826.95388
PM7_Dipole_Debye	9.67198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.89
PM7_LUMO_Energy_ev	2.131
PM7_COSMO_Area_square_ang	159.86
PM7_COSMO_Volue_cubic_ang	159.91
PM7_Electron_Affinity_ev	-2.131
PM7_Ionization_Energy_ev	4.89
PM7_Energy_Gap_ev	7.021
PM7_Global_Hardness_ev	3.5105
PM7_Global_Softness_ev	0.2848597065945022
PM7_Chemical_Potential_ev	-1.3795
PM7_Electronigativity_ev	1.3795
PM7_Back_Donation_Energy_ev	-0.877625
PM7_Electrophilicity_ev	0.2710468950291981
OPENEYE_Name	(3~{S})-4-hydroxy-4-oxo-3-sulfanyl-butanoate
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/h7H/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:3,4,1,2,5,6,7,8,9/E:(5,6)(7,8)/F:3,4,1,2,5,6,8,7,9/E:(5,6)/rA:14cCCCCO-OOOSHHHHH/rB:;s1;s2s3;s1;d1;d2;s2;s4;s3;s3;s4;s8;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.25,-3.8971,0;-2.299,-1.4821,0;
Duplicates	ChEBI38707_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38707_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38707_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38707_s0.sdf