CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06405 (5823)

Formula C₃H₈O₆S₂

MW 204.21

InChIKey MGNVWUDMMXZUDI-XMTSJGPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.81

logP 1.3137

PSA 125.5

MR 37.6066

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.51903

PM7_Total_Energy_ev -2602.40232

PM7_Electronic_Energy_ev -11737.11784

PM7_Dipole_Debye 5.63191

PM7_Point_Group C2

PM7_HOMO_Energy_ev -11.563

PM7_LUMO_Energy_ev 0.221

PM7_COSMO_Area_square_ang 195.84

PM7_COSMO_Volue_cubic_ang 194.64

PM7_Electron_Affinity_ev -0.221

PM7_Ionization_Energy_ev 11.563

PM7_Energy_Gap_ev 11.784

PM7_Global_Hardness_ev 5.892

PM7_Global_Softness_ev 0.1697216564833673

PM7_Chemical_Potential_ev -5.671

PM7_Electronigativity_ev 5.671

PM7_Back_Donation_Energy_ev -1.473

PM7_Electrophilicity_ev 2.729144687712152

OPENEYE_Name propane-1,3-disulfonic acid

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

Canonical_SMILES OS(=O)(=O)CCCS(=O)(=O)O

InChI 1/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)/f/h4,7H

InChI_3D 1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,10,11/E:(2,3)(4,5,6,7,8,9)(10,11)/gE:(1,2)/F:1,2,3,8,4,5,9,6,7,10,11/E:(2,3)(4,7)(5,6,8,9)(10,11)/CRV:10.6,11.6/rA:19nCCCOOOOOOSSHHHHHHHH/rB:s1;s1;;;;;;;s2d4d5s8;s3d6d7s9;s1;s1;s2;s2;s3;s3;s8;s9;/rC:;1,0,0;-1,0,0;2,1,0;2,-1,0;-2,-1,0;-2,1,0;3,0,0;-3,0,0;2,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;3.25,.433,0;-3.25,-.433,0;

Duplicates DB06405

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06405.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06405.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06405.sdf

Formula	C₃H₈O₆S₂
MW	204.21
InChIKey	MGNVWUDMMXZUDI-XMTSJGPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.81
logP	1.3137
PSA	125.5
MR	37.6066
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.51903
PM7_Total_Energy_ev	-2602.40232
PM7_Electronic_Energy_ev	-11737.11784
PM7_Dipole_Debye	5.63191
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-11.563
PM7_LUMO_Energy_ev	0.221
PM7_COSMO_Area_square_ang	195.84
PM7_COSMO_Volue_cubic_ang	194.64
PM7_Electron_Affinity_ev	-0.221
PM7_Ionization_Energy_ev	11.563
PM7_Energy_Gap_ev	11.784
PM7_Global_Hardness_ev	5.892
PM7_Global_Softness_ev	0.1697216564833673
PM7_Chemical_Potential_ev	-5.671
PM7_Electronigativity_ev	5.671
PM7_Back_Donation_Energy_ev	-1.473
PM7_Electrophilicity_ev	2.729144687712152
OPENEYE_Name	propane-1,3-disulfonic acid
SMILES	C(CS(=O)(=O)O)CS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)CCCS(=O)(=O)O
InChI	1/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)/f/h4,7H
InChI_3D	1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,10,11/E:(2,3)(4,5,6,7,8,9)(10,11)/gE:(1,2)/F:1,2,3,8,4,5,9,6,7,10,11/E:(2,3)(4,7)(5,6,8,9)(10,11)/CRV:10.6,11.6/rA:19nCCCOOOOOOSSHHHHHHHH/rB:s1;s1;;;;;;;s2d4d5s8;s3d6d7s9;s1;s1;s2;s2;s3;s3;s8;s9;/rC:;1,0,0;-1,0,0;2,1,0;2,-1,0;-2,-1,0;-2,1,0;3,0,0;-3,0,0;2,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;3.25,.433,0;-3.25,-.433,0;
Duplicates	DB06405
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06405.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06405.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06405.sdf