CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3173_m2 (1071)

Formula C₇H₇O₃S

MW 171.19

InChIKey JOXIMZWYDAKGHI-NVWLUFFQNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP 2.3225

PSA 62.75

MR 41.2668

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.19098

PM7_Total_Energy_ev -2018.91897

PM7_Electronic_Energy_ev -9481.55044

PM7_Dipole_Debye 10.27762

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.844

PM7_LUMO_Energy_ev 3.576

PM7_COSMO_Area_square_ang 182.72

PM7_COSMO_Volue_cubic_ang 182.91

PM7_Electron_Affinity_ev -3.576

PM7_Ionization_Energy_ev 5.844

PM7_Energy_Gap_ev 9.42

PM7_Global_Hardness_ev 4.71

PM7_Global_Softness_ev 0.21231422505307856

PM7_Chemical_Potential_ev -1.134

PM7_Electronigativity_ev 1.134

PM7_Back_Donation_Energy_ev -1.1775

PM7_Electrophilicity_ev 0.13651337579617834

OPENEYE_Name 4-methylbenzenesulfonate

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)/p-1/fC7H7O3S/q-1

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:m/E:m/CRV:11.6/rA:18nCCCCCCCO-OOSHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6s8d9d10;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;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;

Duplicates ChEBI3173_m2;ChEBI27023;ChEBI32170_m2;ChEBI52293_m2;ChEBI77604_m2;ChEBI78039_m2;ChEBI78039_m3;ChEBI78039_m4;ChEBI78039_m5

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3173_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3173_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3173_m2.sdf

Formula	C₇H₇O₃S
MW	171.19
InChIKey	JOXIMZWYDAKGHI-NVWLUFFQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	2.3225
PSA	62.75
MR	41.2668
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.19098
PM7_Total_Energy_ev	-2018.91897
PM7_Electronic_Energy_ev	-9481.55044
PM7_Dipole_Debye	10.27762
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.844
PM7_LUMO_Energy_ev	3.576
PM7_COSMO_Area_square_ang	182.72
PM7_COSMO_Volue_cubic_ang	182.91
PM7_Electron_Affinity_ev	-3.576
PM7_Ionization_Energy_ev	5.844
PM7_Energy_Gap_ev	9.42
PM7_Global_Hardness_ev	4.71
PM7_Global_Softness_ev	0.21231422505307856
PM7_Chemical_Potential_ev	-1.134
PM7_Electronigativity_ev	1.134
PM7_Back_Donation_Energy_ev	-1.1775
PM7_Electrophilicity_ev	0.13651337579617834
OPENEYE_Name	4-methylbenzenesulfonate
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)/p-1/fC7H7O3S/q-1
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:m/E:m/CRV:11.6/rA:18nCCCCCCCO-OOSHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6s8d9d10;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;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;
Duplicates	ChEBI3173_m2;ChEBI27023;ChEBI32170_m2;ChEBI52293_m2;ChEBI77604_m2;ChEBI78039_m2;ChEBI78039_m3;ChEBI78039_m4;ChEBI78039_m5
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3173_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3173_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3173_m2.sdf