CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14739 (12003)

Formula C₆H₆O₄S

MW 174.17

InChIKey FEPBITJSIHRMRT-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 1.7197

PSA 82.98

MR 38.3238

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.25612

PM7_Total_Energy_ev -2175.923

PM7_Electronic_Energy_ev -9893.02906

PM7_Dipole_Debye 4.5241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.02

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 176.69

PM7_COSMO_Volue_cubic_ang 175.94

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 10.02

PM7_Energy_Gap_ev 9.398

PM7_Global_Hardness_ev 4.699

PM7_Global_Softness_ev 0.21281123643328367

PM7_Chemical_Potential_ev -5.321

PM7_Electronigativity_ev 5.321

PM7_Back_Donation_Energy_ev -1.17475

PM7_Electrophilicity_ev 3.0126666311981274

OPENEYE_Name 4-hydroxybenzenesulfonic acid

SMILES c1cc(ccc1O)S(=O)(=O)O

Canonical_SMILES Oc1ccc(cc1)S(=O)(=O)O

InChI 1/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)/f/h8H

InChI_3D 1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8,10,11/E:(1,2)(3,4)(8,9,10)/F:1,2,3,4,5,6,9,10,7,8,11/E:(1,2)(3,4)(9,10)/CRV:11.6/rA:17nCCCCCCOOOOSHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;;s6d7d8s10;s1;s2;s3;s4;s9;s10;/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,-1,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,4.2604,0;

Duplicates DB14739

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14739.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14739.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14739.sdf

Formula	C₆H₆O₄S
MW	174.17
InChIKey	FEPBITJSIHRMRT-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	1.7197
PSA	82.98
MR	38.3238
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.25612
PM7_Total_Energy_ev	-2175.923
PM7_Electronic_Energy_ev	-9893.02906
PM7_Dipole_Debye	4.5241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.02
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	176.69
PM7_COSMO_Volue_cubic_ang	175.94
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	10.02
PM7_Energy_Gap_ev	9.398
PM7_Global_Hardness_ev	4.699
PM7_Global_Softness_ev	0.21281123643328367
PM7_Chemical_Potential_ev	-5.321
PM7_Electronigativity_ev	5.321
PM7_Back_Donation_Energy_ev	-1.17475
PM7_Electrophilicity_ev	3.0126666311981274
OPENEYE_Name	4-hydroxybenzenesulfonic acid
SMILES	c1cc(ccc1O)S(=O)(=O)O
Canonical_SMILES	Oc1ccc(cc1)S(=O)(=O)O
InChI	1/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)/f/h8H
InChI_3D	1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8,10,11/E:(1,2)(3,4)(8,9,10)/F:1,2,3,4,5,6,9,10,7,8,11/E:(1,2)(3,4)(9,10)/CRV:11.6/rA:17nCCCCCCOOOOSHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;;s6d7d8s10;s1;s2;s3;s4;s9;s10;/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,-1,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,4.2604,0;
Duplicates	DB14739
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14739.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14739.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14739.sdf