CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105731 (5944)

Formula C₁₀H₁₅NO₅S₂

MW 293.35

InChIKey HLBQGOCNVGPIOX-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 2.7421

PSA 131.29

MR 66.1132

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.29227

PM7_Total_Energy_ev -3446.75444

PM7_Electronic_Energy_ev -20858.33441

PM7_Dipole_Debye 5.32544

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.666

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 294.58

PM7_COSMO_Volue_cubic_ang 316.75

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 10.666

PM7_Energy_Gap_ev 9.433

PM7_Global_Hardness_ev 4.7165

PM7_Global_Softness_ev 0.212021626205873

PM7_Chemical_Potential_ev -5.9495

PM7_Electronigativity_ev 5.9495

PM7_Back_Donation_Energy_ev -1.179125

PM7_Electrophilicity_ev 3.75241707304145

OPENEYE_Name 4-(4-hydroxybutylsulfonyl)benzenesulfonamide

SMILES c1cc(ccc1S(=O)(=O)CCCCO)S(=O)(=O)N

Canonical_SMILES OCCCCS(=O)(=O)c1ccc(cc1)S(=O)(=O)N

InChI 1/C10H15NO5S2/c11-18(15,16)10-5-3-9(4-6-10)17(13,14)8-2-1-7-12/h3-6,12H,1-2,7-8H2,(H2,11,15,16)/f/h11H2

InChI_3D 1S/C10H15NO5S2/c11-18(15,16)10-5-3-9(4-6-10)17(13,14)8-2-1-7-12/h3-6,12H,1-2,7-8H2,(H2,11,15,16)

AuxInfo 1/1/N:7,8,1,2,3,4,9,10,5,6,11,16,12,13,14,15,17,18/E:(3,4)(5,6)(13,14)(15,16)/F:m/E:m/CRV:17.6,18.6/rA:33nCCCCCCCCCCNOOOOOSSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;;;;;;s9;s5s10d12d13;s6s11d14d15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-4,0;0,-3,0;0,-5,0;0,-2,0;0,4.0104,0;1,-1,0;-1,-1,0;-1,3.0104,0;1,3.0104,0;0,-6,0;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;.5,-4,0;-.5,-4,0;-.5,-3,0;.5,-3,0;.5,-5,0;-.5,-5,0;-.5,-2,0;.5,-2,0;-.433,4.2604,0;.433,4.2604,0;.433,-6.25,0;

Duplicates CHEMBL105731

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105731.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105731.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105731.sdf

Formula	C₁₀H₁₅NO₅S₂
MW	293.35
InChIKey	HLBQGOCNVGPIOX-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	2.7421
PSA	131.29
MR	66.1132
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.29227
PM7_Total_Energy_ev	-3446.75444
PM7_Electronic_Energy_ev	-20858.33441
PM7_Dipole_Debye	5.32544
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.666
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	294.58
PM7_COSMO_Volue_cubic_ang	316.75
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	10.666
PM7_Energy_Gap_ev	9.433
PM7_Global_Hardness_ev	4.7165
PM7_Global_Softness_ev	0.212021626205873
PM7_Chemical_Potential_ev	-5.9495
PM7_Electronigativity_ev	5.9495
PM7_Back_Donation_Energy_ev	-1.179125
PM7_Electrophilicity_ev	3.75241707304145
OPENEYE_Name	4-(4-hydroxybutylsulfonyl)benzenesulfonamide
SMILES	c1cc(ccc1S(=O)(=O)CCCCO)S(=O)(=O)N
Canonical_SMILES	OCCCCS(=O)(=O)c1ccc(cc1)S(=O)(=O)N
InChI	1/C10H15NO5S2/c11-18(15,16)10-5-3-9(4-6-10)17(13,14)8-2-1-7-12/h3-6,12H,1-2,7-8H2,(H2,11,15,16)/f/h11H2
InChI_3D	1S/C10H15NO5S2/c11-18(15,16)10-5-3-9(4-6-10)17(13,14)8-2-1-7-12/h3-6,12H,1-2,7-8H2,(H2,11,15,16)
AuxInfo	1/1/N:7,8,1,2,3,4,9,10,5,6,11,16,12,13,14,15,17,18/E:(3,4)(5,6)(13,14)(15,16)/F:m/E:m/CRV:17.6,18.6/rA:33nCCCCCCCCCCNOOOOOSSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;;;;;;s9;s5s10d12d13;s6s11d14d15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-4,0;0,-3,0;0,-5,0;0,-2,0;0,4.0104,0;1,-1,0;-1,-1,0;-1,3.0104,0;1,3.0104,0;0,-6,0;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;.5,-4,0;-.5,-4,0;-.5,-3,0;.5,-3,0;.5,-5,0;-.5,-5,0;-.5,-2,0;.5,-2,0;-.433,4.2604,0;.433,4.2604,0;.433,-6.25,0;
Duplicates	CHEMBL105731
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105731.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105731.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105731.sdf