CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03848 (4140)

Formula C₆H₆O₂S

MW 142.17

InChIKey JEHKKBHWRAXMCH-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 2.1329

PSA 56.51

MR 35.6143

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.66922

PM7_Total_Energy_ev -1584.60294

PM7_Electronic_Energy_ev -6795.01666

PM7_Dipole_Debye 2.79659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 160.1

PM7_COSMO_Volue_cubic_ang 156.92

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 8.75

PM7_Global_Hardness_ev 4.375

PM7_Global_Softness_ev 0.22857142857142856

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.09375

PM7_Electrophilicity_ev 2.546102857142857

OPENEYE_Name (~{R})-benzenesulfinic acid

SMILES c1ccc(cc1)S(=O)O

Canonical_SMILES O[S@@](=O)c1ccccc1

InChI 1/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)/f/h7H

InChI_3D 1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(7,8)/F:1,2,3,4,5,6,8,7,9/E:(2,3)(4,5)/rA:15cCCCCCCOOSHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6d7s8;s1;s2;s3;s4;s5;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,4.0104,0;

Duplicates DB03848

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03848.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03848.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03848.sdf

Formula	C₆H₆O₂S
MW	142.17
InChIKey	JEHKKBHWRAXMCH-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	2.1329
PSA	56.51
MR	35.6143
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.66922
PM7_Total_Energy_ev	-1584.60294
PM7_Electronic_Energy_ev	-6795.01666
PM7_Dipole_Debye	2.79659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	160.1
PM7_COSMO_Volue_cubic_ang	156.92
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	8.75
PM7_Global_Hardness_ev	4.375
PM7_Global_Softness_ev	0.22857142857142856
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.09375
PM7_Electrophilicity_ev	2.546102857142857
OPENEYE_Name	(~{R})-benzenesulfinic acid
SMILES	c1ccc(cc1)S(=O)O
Canonical_SMILES	O[S@@](=O)c1ccccc1
InChI	1/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)/f/h7H
InChI_3D	1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(7,8)/F:1,2,3,4,5,6,8,7,9/E:(2,3)(4,5)/rA:15cCCCCCCOOSHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6d7s8;s1;s2;s3;s4;s5;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,4.0104,0;
Duplicates	DB03848
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03848.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03848.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03848.sdf