CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106848 (7267)

Formula C₈H₁₁NO₃S₂

MW 233.3

InChIKey LTXDVFFEVZJDGT-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 2.1995

PSA 114.07

MR 55.1262

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.06666

PM7_Total_Energy_ev -2556.45663

PM7_Electronic_Energy_ev -13710.53071

PM7_Dipole_Debye 3.5045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 241.8

PM7_COSMO_Volue_cubic_ang 252.22

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -4.887

PM7_Electronigativity_ev 4.887

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 3.0239008609774625

OPENEYE_Name 4-(2-hydroxyethylsulfanyl)benzenesulfonamide

SMILES c1cc(ccc1SCCO)S(=O)(=O)N

Canonical_SMILES OCCSc1ccc(cc1)S(=O)(=O)N

InChI 1/C8H11NO3S2/c9-14(11,12)8-3-1-7(2-4-8)13-6-5-10/h1-4,10H,5-6H2,(H2,9,11,12)/f/h9H2

InChI_3D 1S/C8H11NO3S2/c9-14(11,12)8-3-1-7(2-4-8)13-6-5-10/h1-4,10H,5-6H2,(H2,9,11,12)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,12,10,11,13,14/E:(1,2)(3,4)(11,12)/F:m/E:m/CRV:14.6/rA:25nCCCCCCCCNOOOSSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;;s7;s5s8;s6s9d10d11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;.866,-1.5,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;2.5981,-2.5,0;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;1.9821,-1.567,0;1.4821,-2.433,0;.616,-1.933,0;1.116,-1.067,0;-.433,4.2604,0;.433,4.2604,0;3.0311,-2.25,0;

Duplicates CHEMBL106848

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106848.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106848.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106848.sdf

Formula	C₈H₁₁NO₃S₂
MW	233.3
InChIKey	LTXDVFFEVZJDGT-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	2.1995
PSA	114.07
MR	55.1262
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.06666
PM7_Total_Energy_ev	-2556.45663
PM7_Electronic_Energy_ev	-13710.53071
PM7_Dipole_Debye	3.5045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	241.8
PM7_COSMO_Volue_cubic_ang	252.22
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-4.887
PM7_Electronigativity_ev	4.887
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	3.0239008609774625
OPENEYE_Name	4-(2-hydroxyethylsulfanyl)benzenesulfonamide
SMILES	c1cc(ccc1SCCO)S(=O)(=O)N
Canonical_SMILES	OCCSc1ccc(cc1)S(=O)(=O)N
InChI	1/C8H11NO3S2/c9-14(11,12)8-3-1-7(2-4-8)13-6-5-10/h1-4,10H,5-6H2,(H2,9,11,12)/f/h9H2
InChI_3D	1S/C8H11NO3S2/c9-14(11,12)8-3-1-7(2-4-8)13-6-5-10/h1-4,10H,5-6H2,(H2,9,11,12)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,12,10,11,13,14/E:(1,2)(3,4)(11,12)/F:m/E:m/CRV:14.6/rA:25nCCCCCCCCNOOOSSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;;s7;s5s8;s6s9d10d11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;.866,-1.5,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;2.5981,-2.5,0;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;1.9821,-1.567,0;1.4821,-2.433,0;.616,-1.933,0;1.116,-1.067,0;-.433,4.2604,0;.433,4.2604,0;3.0311,-2.25,0;
Duplicates	CHEMBL106848
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106848.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106848.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106848.sdf