CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104459 (4636)

Formula C₈H₁₁NO₅S₂

MW 265.3

InChIKey UPDXBCKJUQPWOW-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 3

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 -1.01

logP 1.9619

PSA 131.29

MR 56.4992

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.82865

PM7_Total_Energy_ev -3146.72938

PM7_Electronic_Energy_ev -17808.34258

PM7_Dipole_Debye 1.65792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.622

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 253.31

PM7_COSMO_Volue_cubic_ang 270.88

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 10.622

PM7_Energy_Gap_ev 9.44

PM7_Global_Hardness_ev 4.72

PM7_Global_Softness_ev 0.211864406779661

PM7_Chemical_Potential_ev -5.902

PM7_Electronigativity_ev 5.902

PM7_Back_Donation_Energy_ev -1.18

PM7_Electrophilicity_ev 3.6900004237288138

OPENEYE_Name 4-(2-hydroxyethylsulfonyl)benzenesulfonamide

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

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

InChI 1/C8H11NO5S2/c9-16(13,14)8-3-1-7(2-4-8)15(11,12)6-5-10/h1-4,10H,5-6H2,(H2,9,13,14)/f/h9H2

InChI_3D 1S/C8H11NO5S2/c9-16(13,14)8-3-1-7(2-4-8)15(11,12)6-5-10/h1-4,10H,5-6H2,(H2,9,13,14)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,14,10,11,12,13,15,16/E:(1,2)(3,4)(11,12)(13,14)/F:m/E:m/CRV:15.6,16.6/rA:27nCCCCCCCCNOOOOOSSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;;;;s7;s5s8d10d11;s6s9d12d13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-2,0;0,4.0104,0;1,-1,0;-1,-1,0;-1,3.0104,0;1,3.0104,0;0,-4,0;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,-3,0;-.5,-3,0;-.5,-2,0;.5,-2,0;-.433,4.2604,0;.433,4.2604,0;.433,-4.25,0;

Duplicates CHEMBL104459

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104459.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104459.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104459.sdf

Formula	C₈H₁₁NO₅S₂
MW	265.3
InChIKey	UPDXBCKJUQPWOW-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	3
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	-1.01
logP	1.9619
PSA	131.29
MR	56.4992
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.82865
PM7_Total_Energy_ev	-3146.72938
PM7_Electronic_Energy_ev	-17808.34258
PM7_Dipole_Debye	1.65792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.622
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	253.31
PM7_COSMO_Volue_cubic_ang	270.88
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	10.622
PM7_Energy_Gap_ev	9.44
PM7_Global_Hardness_ev	4.72
PM7_Global_Softness_ev	0.211864406779661
PM7_Chemical_Potential_ev	-5.902
PM7_Electronigativity_ev	5.902
PM7_Back_Donation_Energy_ev	-1.18
PM7_Electrophilicity_ev	3.6900004237288138
OPENEYE_Name	4-(2-hydroxyethylsulfonyl)benzenesulfonamide
SMILES	c1cc(ccc1S(=O)(=O)CCO)S(=O)(=O)N
Canonical_SMILES	OCCS(=O)(=O)c1ccc(cc1)S(=O)(=O)N
InChI	1/C8H11NO5S2/c9-16(13,14)8-3-1-7(2-4-8)15(11,12)6-5-10/h1-4,10H,5-6H2,(H2,9,13,14)/f/h9H2
InChI_3D	1S/C8H11NO5S2/c9-16(13,14)8-3-1-7(2-4-8)15(11,12)6-5-10/h1-4,10H,5-6H2,(H2,9,13,14)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,14,10,11,12,13,15,16/E:(1,2)(3,4)(11,12)(13,14)/F:m/E:m/CRV:15.6,16.6/rA:27nCCCCCCCCNOOOOOSSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;;;;s7;s5s8d10d11;s6s9d12d13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-2,0;0,4.0104,0;1,-1,0;-1,-1,0;-1,3.0104,0;1,3.0104,0;0,-4,0;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,-3,0;-.5,-3,0;-.5,-2,0;.5,-2,0;-.433,4.2604,0;.433,4.2604,0;.433,-4.25,0;
Duplicates	CHEMBL104459
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104459.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104459.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104459.sdf