CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32187_m1_s0 (10107)

Formula C₄H₆O₄S₂

MW 182.21

InChIKey ACTRVOBWPAIOHC-AOTPWWKUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP -0.2476

PSA 152.2

MR 40.7436

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.39582

PM7_Total_Energy_ev -2107.86787

PM7_Electronic_Energy_ev -9320.0387

PM7_Dipole_Debye 2.07935

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 180.58

PM7_COSMO_Volue_cubic_ang 189.29

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -5.0715

PM7_Electronigativity_ev 5.0715

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 3.121751699235344

OPENEYE_Name (2~{S},3~{S})-2,3-bis(sulfanyl)butanedioic acid

SMILES C(=O)(C(C(C(=O)O)S)S)O

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

InChI 1/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/f/h5,7H

InChI_3D 1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2-/m1/s1

AuxInfo 1/1/N:3,4,1,2,5,7,6,8,9,10/E:(1,2)(3,4)(5,6,7,8)(9,10)/gE:(1,2)/F:3,4,1,2,7,5,8,6,9,10/E:(1,2)(3,4)(5,7)(6,8)(9,10)/rA:16cCCCCOOOOSSHHHHHH/rB:;s1;s2s3;d1;d2;s1;s2;s3;s4;s3;s4;s7;s8;s9;s10;/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;.366,-1.366,0;-1.866,-1.2321,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;.799,-1.116,0;-2.299,-1.4821,0;

Duplicates ChEBI32187_m1_s0;ChEBI63623

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32187_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32187_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32187_m1_s0.sdf

Formula	C₄H₆O₄S₂
MW	182.21
InChIKey	ACTRVOBWPAIOHC-AOTPWWKUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	-0.2476
PSA	152.2
MR	40.7436
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.39582
PM7_Total_Energy_ev	-2107.86787
PM7_Electronic_Energy_ev	-9320.0387
PM7_Dipole_Debye	2.07935
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	180.58
PM7_COSMO_Volue_cubic_ang	189.29
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-5.0715
PM7_Electronigativity_ev	5.0715
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	3.121751699235344
OPENEYE_Name	(2~{S},3~{S})-2,3-bis(sulfanyl)butanedioic acid
SMILES	C(=O)(C(C(C(=O)O)S)S)O
Canonical_SMILES	S[C@H]([C@H](C(=O)O)S)C(=O)O
InChI	1/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/f/h5,7H
InChI_3D	1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2-/m1/s1
AuxInfo	1/1/N:3,4,1,2,5,7,6,8,9,10/E:(1,2)(3,4)(5,6,7,8)(9,10)/gE:(1,2)/F:3,4,1,2,7,5,8,6,9,10/E:(1,2)(3,4)(5,7)(6,8)(9,10)/rA:16cCCCCOOOOSSHHHHHH/rB:;s1;s2s3;d1;d2;s1;s2;s3;s4;s3;s4;s7;s8;s9;s10;/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;.366,-1.366,0;-1.866,-1.2321,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;.799,-1.116,0;-2.299,-1.4821,0;
Duplicates	ChEBI32187_m1_s0;ChEBI63623
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32187_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32187_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32187_m1_s0.sdf