CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2669_m2 (748)

Formula C₆H₆O₃S

MW 158.17

InChIKey SRSXLGNVWSONIS-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 2.0141

PSA 62.75

MR 36.3008

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.41144

PM7_Total_Energy_ev -1880.43467

PM7_Electronic_Energy_ev -8392.92679

PM7_Dipole_Debye 4.46793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.411

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 167.09

PM7_COSMO_Volue_cubic_ang 165.13

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 10.411

PM7_Energy_Gap_ev 9.73

PM7_Global_Hardness_ev 4.865

PM7_Global_Softness_ev 0.20554984583761562

PM7_Chemical_Potential_ev -5.546

PM7_Electronigativity_ev 5.546

PM7_Back_Donation_Energy_ev -1.21625

PM7_Electrophilicity_ev 3.161163001027749

OPENEYE_Name benzenesulfonic acid

SMILES c1ccc(cc1)S(=O)(=O)O

Canonical_SMILES OS(=O)(=O)c1ccccc1

InChI 1/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/f/h7H

InChI_3D 1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)(7,8,9)/F:1,2,3,4,5,6,9,7,8,10/E:(2,3)(4,5)(8,9)/CRV:10.6/rA:16nCCCCCCOOOSHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6d7d8s9;s1;s2;s3;s4;s5;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;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;-.433,4.2604,0;

Duplicates ChEBI2669_m2;ChEBI6781_m2;ChEBI31281_m1;ChEBI64455

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2669_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2669_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2669_m2.sdf

Formula	C₆H₆O₃S
MW	158.17
InChIKey	SRSXLGNVWSONIS-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	2.0141
PSA	62.75
MR	36.3008
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.41144
PM7_Total_Energy_ev	-1880.43467
PM7_Electronic_Energy_ev	-8392.92679
PM7_Dipole_Debye	4.46793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.411
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	167.09
PM7_COSMO_Volue_cubic_ang	165.13
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	10.411
PM7_Energy_Gap_ev	9.73
PM7_Global_Hardness_ev	4.865
PM7_Global_Softness_ev	0.20554984583761562
PM7_Chemical_Potential_ev	-5.546
PM7_Electronigativity_ev	5.546
PM7_Back_Donation_Energy_ev	-1.21625
PM7_Electrophilicity_ev	3.161163001027749
OPENEYE_Name	benzenesulfonic acid
SMILES	c1ccc(cc1)S(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)c1ccccc1
InChI	1/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/f/h7H
InChI_3D	1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)(7,8,9)/F:1,2,3,4,5,6,9,7,8,10/E:(2,3)(4,5)(8,9)/CRV:10.6/rA:16nCCCCCCOOOSHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6d7d8s9;s1;s2;s3;s4;s5;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;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;-.433,4.2604,0;
Duplicates	ChEBI2669_m2;ChEBI6781_m2;ChEBI31281_m1;ChEBI64455
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2669_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2669_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2669_m2.sdf