CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI888_s0 (215)

Formula C₃H₈O₃S₃

MW 188.27

InChIKey JLVSRWOIZZXQAD-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP 1.1832

PSA 140.35

MR 42.9288

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.66136

PM7_Total_Energy_ev -1892.96736

PM7_Electronic_Energy_ev -8485.62958

PM7_Dipole_Debye 2.19823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 185.78

PM7_COSMO_Volue_cubic_ang 194.07

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.8345

PM7_Electronigativity_ev 4.8345

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.7689124807487264

OPENEYE_Name (2~{S})-2,3-bis(sulfanyl)propane-1-sulfonic acid

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

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

InChI 1/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)/f/h4H

InChI_3D 1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)/t3-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(4,5,6)/F:1,2,3,6,4,5,7,8,9/E:(5,6)/CRV:9.6/rA:17cCCCOOOSSSHHHHHHHH/rB:;s1s2;;;;s1;s3;s2d4d5s6;s1;s1;s2;s2;s3;s6;s7;s8;/rC:;2,0,0;1,0,0;3,1,0;3,-1,0;4,0,0;-1,0,0;1,1,0;3,0,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;4.25,.433,0;-1.25,-.433,0;.567,1.25,0;

Duplicates ChEBI888_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI888_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI888_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI888_s0.sdf

Formula	C₃H₈O₃S₃
MW	188.27
InChIKey	JLVSRWOIZZXQAD-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	1.1832
PSA	140.35
MR	42.9288
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.66136
PM7_Total_Energy_ev	-1892.96736
PM7_Electronic_Energy_ev	-8485.62958
PM7_Dipole_Debye	2.19823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	185.78
PM7_COSMO_Volue_cubic_ang	194.07
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.8345
PM7_Electronigativity_ev	4.8345
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.7689124807487264
OPENEYE_Name	(2~{S})-2,3-bis(sulfanyl)propane-1-sulfonic acid
SMILES	C(C(CS(=O)(=O)O)S)S
Canonical_SMILES	SC[C@@H](CS(=O)(=O)O)S
InChI	1/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)/f/h4H
InChI_3D	1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)/t3-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(4,5,6)/F:1,2,3,6,4,5,7,8,9/E:(5,6)/CRV:9.6/rA:17cCCCOOOSSSHHHHHHHH/rB:;s1s2;;;;s1;s3;s2d4d5s6;s1;s1;s2;s2;s3;s6;s7;s8;/rC:;2,0,0;1,0,0;3,1,0;3,-1,0;4,0,0;-1,0,0;1,1,0;3,0,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;4.25,.433,0;-1.25,-.433,0;.567,1.25,0;
Duplicates	ChEBI888_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI888_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI888_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI888_s0.sdf