CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189891 (2532030)

Formula C₈H₁₀O₃S

MW 186.23

InChIKey VUQUOGPMUUJORT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 2.4109

PSA 51.75

MR 45.587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.93215

PM7_Total_Energy_ev -2180.10266

PM7_Electronic_Energy_ev -11205.46269

PM7_Dipole_Debye 4.08874

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.068

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 205.72

PM7_COSMO_Volue_cubic_ang 208.67

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 10.068

PM7_Energy_Gap_ev 9.618

PM7_Global_Hardness_ev 4.809

PM7_Global_Softness_ev 0.20794343938448742

PM7_Chemical_Potential_ev -5.259

PM7_Electronigativity_ev 5.259

PM7_Back_Donation_Energy_ev -1.20225

PM7_Electrophilicity_ev 2.8755542732376793

OPENEYE_Name methyl 4-methylbenzenesulfonate

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

Canonical_SMILES COS(=O)(=O)c1ccc(cc1)C

InChI 1/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3

InChI_3D 1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10,11,12/E:(3,4)(5,6)(9,10)/CRV:12.6/rA:22nCCCCCCCCOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;s6d9d10s11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-2,3.0104,0;1,3.0104,0;0,4.0104,0;-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;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;

Duplicates CHEMBL5189891

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189891.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189891.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189891.sdf

Formula	C₈H₁₀O₃S
MW	186.23
InChIKey	VUQUOGPMUUJORT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	2.4109
PSA	51.75
MR	45.587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.93215
PM7_Total_Energy_ev	-2180.10266
PM7_Electronic_Energy_ev	-11205.46269
PM7_Dipole_Debye	4.08874
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.068
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	205.72
PM7_COSMO_Volue_cubic_ang	208.67
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	10.068
PM7_Energy_Gap_ev	9.618
PM7_Global_Hardness_ev	4.809
PM7_Global_Softness_ev	0.20794343938448742
PM7_Chemical_Potential_ev	-5.259
PM7_Electronigativity_ev	5.259
PM7_Back_Donation_Energy_ev	-1.20225
PM7_Electrophilicity_ev	2.8755542732376793
OPENEYE_Name	methyl 4-methylbenzenesulfonate
SMILES	c1cc(ccc1C)S(=O)(=O)OC
Canonical_SMILES	COS(=O)(=O)c1ccc(cc1)C
InChI	1/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3
InChI_3D	1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10,11,12/E:(3,4)(5,6)(9,10)/CRV:12.6/rA:22nCCCCCCCCOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;s6d9d10s11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-2,3.0104,0;1,3.0104,0;0,4.0104,0;-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;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;
Duplicates	CHEMBL5189891
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189891.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189891.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189891.sdf