CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00732_m1 (816)

Formula C₆H₅O₃S

MW 157.16

InChIKey SRSXLGNVWSONIS-AXHBJUMSNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 2.0141

PSA 62.75

MR 36.3008

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.06722

PM7_Total_Energy_ev -1868.78782

PM7_Electronic_Energy_ev -8169.31092

PM7_Dipole_Debye 8.07124

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.879

PM7_LUMO_Energy_ev 3.534

PM7_COSMO_Area_square_ang 163.43

PM7_COSMO_Volue_cubic_ang 161.23

PM7_Electron_Affinity_ev -3.534

PM7_Ionization_Energy_ev 5.879

PM7_Energy_Gap_ev 9.413

PM7_Global_Hardness_ev 4.7065

PM7_Global_Softness_ev 0.21247211303516414

PM7_Chemical_Potential_ev -1.1725

PM7_Electronigativity_ev 1.1725

PM7_Back_Donation_Energy_ev -1.176625

PM7_Electrophilicity_ev 0.1460486826728992

OPENEYE_Name benzenesulfonate

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)/p-1/fC6H5O3S/q-1

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:m/E:m/CRV:10.6/rA:15nCCCCCCO-OOSHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7d8d9;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;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;

Duplicates DB00732_m1;DB00732_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00732_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00732_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00732_m1.sdf

Formula	C₆H₅O₃S
MW	157.16
InChIKey	SRSXLGNVWSONIS-AXHBJUMSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	2.0141
PSA	62.75
MR	36.3008
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.06722
PM7_Total_Energy_ev	-1868.78782
PM7_Electronic_Energy_ev	-8169.31092
PM7_Dipole_Debye	8.07124
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.879
PM7_LUMO_Energy_ev	3.534
PM7_COSMO_Area_square_ang	163.43
PM7_COSMO_Volue_cubic_ang	161.23
PM7_Electron_Affinity_ev	-3.534
PM7_Ionization_Energy_ev	5.879
PM7_Energy_Gap_ev	9.413
PM7_Global_Hardness_ev	4.7065
PM7_Global_Softness_ev	0.21247211303516414
PM7_Chemical_Potential_ev	-1.1725
PM7_Electronigativity_ev	1.1725
PM7_Back_Donation_Energy_ev	-1.176625
PM7_Electrophilicity_ev	0.1460486826728992
OPENEYE_Name	benzenesulfonate
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)/p-1/fC6H5O3S/q-1
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:m/E:m/CRV:10.6/rA:15nCCCCCCO-OOSHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7d8d9;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;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;
Duplicates	DB00732_m1;DB00732_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00732_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00732_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00732_m1.sdf