CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03120 (3402)

Formula C₇H₈O₃S

MW 172.2

InChIKey JOXIMZWYDAKGHI-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

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 0.49

logP 2.3225

PSA 62.75

MR 41.2668

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.84298

PM7_Total_Energy_ev -2030.62244

PM7_Electronic_Energy_ev -9715.55107

PM7_Dipole_Debye 5.08258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.172

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 185.99

PM7_COSMO_Volue_cubic_ang 186.32

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 10.172

PM7_Energy_Gap_ev 9.625

PM7_Global_Hardness_ev 4.8125

PM7_Global_Softness_ev 0.2077922077922078

PM7_Chemical_Potential_ev -5.3595

PM7_Electronigativity_ev 5.3595

PM7_Back_Donation_Energy_ev -1.203125

PM7_Electrophilicity_ev 2.984336649350649

OPENEYE_Name 4-methylbenzenesulfonic acid

SMILES c1cc(ccc1C)S(=O)(=O)O

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)O

InChI 1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/f/h8H

InChI_3D 1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,9,10,11/E:(2,3)(4,5)(8,9,10)/F:7,1,2,3,4,5,6,10,8,9,11/E:(2,3)(4,5)(9,10)/CRV:11.6/rA:19nCCCCCCCOOOSHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6d8d9s10;s1;s2;s3;s4;s7;s7;s7;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,3.0104,0;1,3.0104,0;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;.5,-1,0;0,-1.5,0;-.5,-1,0;-.433,4.2604,0;

Duplicates DB03120;DB05188_m2;DB06021_m1;DB06021_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03120.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03120.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03120.sdf

Formula	C₇H₈O₃S
MW	172.2
InChIKey	JOXIMZWYDAKGHI-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
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	0.49
logP	2.3225
PSA	62.75
MR	41.2668
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.84298
PM7_Total_Energy_ev	-2030.62244
PM7_Electronic_Energy_ev	-9715.55107
PM7_Dipole_Debye	5.08258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.172
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	185.99
PM7_COSMO_Volue_cubic_ang	186.32
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	10.172
PM7_Energy_Gap_ev	9.625
PM7_Global_Hardness_ev	4.8125
PM7_Global_Softness_ev	0.2077922077922078
PM7_Chemical_Potential_ev	-5.3595
PM7_Electronigativity_ev	5.3595
PM7_Back_Donation_Energy_ev	-1.203125
PM7_Electrophilicity_ev	2.984336649350649
OPENEYE_Name	4-methylbenzenesulfonic acid
SMILES	c1cc(ccc1C)S(=O)(=O)O
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)O
InChI	1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/f/h8H
InChI_3D	1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,9,10,11/E:(2,3)(4,5)(8,9,10)/F:7,1,2,3,4,5,6,10,8,9,11/E:(2,3)(4,5)(9,10)/CRV:11.6/rA:19nCCCCCCCOOOSHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6d8d9s10;s1;s2;s3;s4;s7;s7;s7;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,3.0104,0;1,3.0104,0;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;.5,-1,0;0,-1.5,0;-.5,-1,0;-.433,4.2604,0;
Duplicates	DB03120;DB05188_m2;DB06021_m1;DB06021_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03120.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03120.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03120.sdf