CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15793_m1 (12619)

Formula C₆H₅O₄S

MW 173.16

InChIKey FEPBITJSIHRMRT-GHHLWJORNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.35

logP 1.7197

PSA 82.98

MR 38.3238

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.32059

PM7_Total_Energy_ev -2164.29395

PM7_Electronic_Energy_ev -9659.99641

PM7_Dipole_Debye 9.3597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.886

PM7_LUMO_Energy_ev 3.307

PM7_COSMO_Area_square_ang 173.2

PM7_COSMO_Volue_cubic_ang 172.18

PM7_Electron_Affinity_ev -3.307

PM7_Ionization_Energy_ev 5.886

PM7_Energy_Gap_ev 9.193

PM7_Global_Hardness_ev 4.5965

PM7_Global_Softness_ev 0.21755683672359405

PM7_Chemical_Potential_ev -1.2895

PM7_Electronigativity_ev 1.2895

PM7_Back_Donation_Energy_ev -1.149125

PM7_Electrophilicity_ev 0.1808778690307843

OPENEYE_Name 4-hydroxybenzenesulfonate

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)/p-1/fC6H5O4S/q-1

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:1,2,3,4,5,6,10,7,8,9,11/E:(1,2)(3,4)(8,9,10)/F:m/E:m/CRV:11.6/rA:16nCCCCCCO-OOOSHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s6s7d8d9;s1;s2;s3;s4;s10;/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,-1,0;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;

Duplicates DB15793_m1;DB15793_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15793_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15793_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15793_m1.sdf

Formula	C₆H₅O₄S
MW	173.16
InChIKey	FEPBITJSIHRMRT-GHHLWJORNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.35
logP	1.7197
PSA	82.98
MR	38.3238
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.32059
PM7_Total_Energy_ev	-2164.29395
PM7_Electronic_Energy_ev	-9659.99641
PM7_Dipole_Debye	9.3597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.886
PM7_LUMO_Energy_ev	3.307
PM7_COSMO_Area_square_ang	173.2
PM7_COSMO_Volue_cubic_ang	172.18
PM7_Electron_Affinity_ev	-3.307
PM7_Ionization_Energy_ev	5.886
PM7_Energy_Gap_ev	9.193
PM7_Global_Hardness_ev	4.5965
PM7_Global_Softness_ev	0.21755683672359405
PM7_Chemical_Potential_ev	-1.2895
PM7_Electronigativity_ev	1.2895
PM7_Back_Donation_Energy_ev	-1.149125
PM7_Electrophilicity_ev	0.1808778690307843
OPENEYE_Name	4-hydroxybenzenesulfonate
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)/p-1/fC6H5O4S/q-1
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:1,2,3,4,5,6,10,7,8,9,11/E:(1,2)(3,4)(8,9,10)/F:m/E:m/CRV:11.6/rA:16nCCCCCCO-OOOSHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s6s7d8d9;s1;s2;s3;s4;s10;/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,-1,0;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;
Duplicates	DB15793_m1;DB15793_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15793_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15793_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15793_m1.sdf