CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01692 (1924)

Formula C₄H₁₀O₂S₂

MW 154.24

InChIKey VHJLVAABSRFDPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP -0.4322

PSA 118.06

MR 39.5236

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.44296

PM7_Total_Energy_ev -1570.47859

PM7_Electronic_Energy_ev -7058.6852

PM7_Dipole_Debye 3.70974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 178.68

PM7_COSMO_Volue_cubic_ang 180.91

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.9725

PM7_Electronigativity_ev 4.9725

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.929244905816846

OPENEYE_Name (2~{R},3~{S})-1,4-bis(sulfanyl)butane-2,3-diol

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

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

InChI 1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2

InChI_3D 1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:18cCCCCOOSSHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s2;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;/rC:;3,0,0;1,0,0;2,0,0;1,1,0;2,-1,0;-1,0,0;4,0,0;0,-.5,0;0,.5,0;3,.5,0;3,-.5,0;1,-.5,0;2,.5,0;.567,1.25,0;2.433,-1.25,0;-1.25,-.433,0;4.25,.433,0;

Duplicates DB01692;DB02184;DB04447

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01692.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01692.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01692.sdf

Formula	C₄H₁₀O₂S₂
MW	154.24
InChIKey	VHJLVAABSRFDPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	-0.4322
PSA	118.06
MR	39.5236
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.44296
PM7_Total_Energy_ev	-1570.47859
PM7_Electronic_Energy_ev	-7058.6852
PM7_Dipole_Debye	3.70974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	178.68
PM7_COSMO_Volue_cubic_ang	180.91
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.9725
PM7_Electronigativity_ev	4.9725
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.929244905816846
OPENEYE_Name	(2~{R},3~{S})-1,4-bis(sulfanyl)butane-2,3-diol
SMILES	C(C(C(CS)O)O)S
Canonical_SMILES	SC[C@H]([C@H](CS)O)O
InChI	1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2
InChI_3D	1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:18cCCCCOOSSHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s2;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;/rC:;3,0,0;1,0,0;2,0,0;1,1,0;2,-1,0;-1,0,0;4,0,0;0,-.5,0;0,.5,0;3,.5,0;3,-.5,0;1,-.5,0;2,.5,0;.567,1.25,0;2.433,-1.25,0;-1.25,-.433,0;4.25,.433,0;
Duplicates	DB01692;DB02184;DB04447
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01692.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01692.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01692.sdf