CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104524 (4707)

Formula C₈H₁₂N₂O₅S₂

MW 280.31

InChIKey KHXANPYDVIZTJK-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP 2.1253

PSA 157.31

MR 60.9036

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.14499

PM7_Total_Energy_ev -3346.79496

PM7_Electronic_Energy_ev -20024.96226

PM7_Dipole_Debye 5.96306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 260.56

PM7_COSMO_Volue_cubic_ang 283.75

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 3.211486204166159

OPENEYE_Name 3-amino-4-(2-hydroxyethylsulfonyl)benzenesulfonamide

SMILES c1cc(c(cc1S(=O)(=O)N)N)S(=O)(=O)CCO

Canonical_SMILES OCCS(=O)(=O)c1ccc(cc1N)S(=O)(=O)N

InChI 1/C8H12N2O5S2/c9-7-5-6(17(10,14)15)1-2-8(7)16(12,13)4-3-11/h1-2,5,11H,3-4,9H2,(H2,10,14,15)/f/h10H2

InChI_3D 1S/C8H12N2O5S2/c9-7-5-6(17(10,14)15)1-2-8(7)16(12,13)4-3-11/h1-2,5,11H,3-4,9H2,(H2,10,14,15)

AuxInfo 1/1/N:1,2,7,8,3,5,4,6,9,10,15,11,12,13,14,16,17/E:(12,13)(14,15)/F:m/E:m/CRV:16.6,17.6/rA:29nCCCCCCCCNNOOOOOSSHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s4;;;;;;s7;s6s8d11d12;s5s10d13d14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,5.7604,0;0,4.7604,0;1.735,2.0001,0;0,-2,0;-1,3.7604,0;1,3.7604,0;1,-1,0;-1,-1,0;0,6.7604,0;0,3.7604,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.5,5.7604,0;.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;1.7365,2.5001,0;2.1673,1.7489,0;.433,-2.25,0;-.433,-2.25,0;-.433,7.0104,0;

Duplicates CHEMBL104524

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104524.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104524.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104524.sdf

Formula	C₈H₁₂N₂O₅S₂
MW	280.31
InChIKey	KHXANPYDVIZTJK-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	2.1253
PSA	157.31
MR	60.9036
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.14499
PM7_Total_Energy_ev	-3346.79496
PM7_Electronic_Energy_ev	-20024.96226
PM7_Dipole_Debye	5.96306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	260.56
PM7_COSMO_Volue_cubic_ang	283.75
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	3.211486204166159
OPENEYE_Name	3-amino-4-(2-hydroxyethylsulfonyl)benzenesulfonamide
SMILES	c1cc(c(cc1S(=O)(=O)N)N)S(=O)(=O)CCO
Canonical_SMILES	OCCS(=O)(=O)c1ccc(cc1N)S(=O)(=O)N
InChI	1/C8H12N2O5S2/c9-7-5-6(17(10,14)15)1-2-8(7)16(12,13)4-3-11/h1-2,5,11H,3-4,9H2,(H2,10,14,15)/f/h10H2
InChI_3D	1S/C8H12N2O5S2/c9-7-5-6(17(10,14)15)1-2-8(7)16(12,13)4-3-11/h1-2,5,11H,3-4,9H2,(H2,10,14,15)
AuxInfo	1/1/N:1,2,7,8,3,5,4,6,9,10,15,11,12,13,14,16,17/E:(12,13)(14,15)/F:m/E:m/CRV:16.6,17.6/rA:29nCCCCCCCCNNOOOOOSSHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s4;;;;;;s7;s6s8d11d12;s5s10d13d14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,5.7604,0;0,4.7604,0;1.735,2.0001,0;0,-2,0;-1,3.7604,0;1,3.7604,0;1,-1,0;-1,-1,0;0,6.7604,0;0,3.7604,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.5,5.7604,0;.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;1.7365,2.5001,0;2.1673,1.7489,0;.433,-2.25,0;-.433,-2.25,0;-.433,7.0104,0;
Duplicates	CHEMBL104524
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104524.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104524.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104524.sdf