CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104219 (4366)

Formula C₉H₁₁NO₅S₂

MW 277.31

InChIKey AODJWALCDYOGLQ-FSHPWJEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP 1.8977

PSA 151.37

MR 62.0855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.82019

PM7_Total_Energy_ev -3270.14248

PM7_Electronic_Energy_ev -19077.52663

PM7_Dipole_Debye 3.87461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -1.295

PM7_COSMO_Area_square_ang 267.79

PM7_COSMO_Volue_cubic_ang 290.11

PM7_Electron_Affinity_ev 1.295

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -5.157

PM7_Electronigativity_ev 5.157

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 3.4431187208700154

OPENEYE_Name 2-(2-hydroxyethylsulfanyl)-5-sulfamoyl-benzoic acid

SMILES c1cc(cc(c1SCCO)C(=O)O)S(=O)(=O)N

Canonical_SMILES OCCSc1ccc(cc1C(=O)O)S(=O)(=O)N

InChI 1/C9H11NO5S2/c10-17(14,15)6-1-2-8(16-4-3-11)7(5-6)9(12)13/h1-2,5,11H,3-4H2,(H,12,13)(H2,10,14,15)/f/h12H,10H2

InChI_3D 1S/C9H11NO5S2/c10-17(14,15)6-1-2-8(16-4-3-11)7(5-6)9(12)13/h1-2,5,11H,3-4H2,(H,12,13)(H2,10,14,15)

AuxInfo 1/1/N:2,1,8,9,3,6,4,5,7,10,15,11,14,12,13,16,17/E:(12,13)(14,15)/F:2,1,8,9,3,6,4,5,7,10,15,14,11,12,13,16,17/E:(14,15)/CRV:17.6/rA:28nCCCCCCCCCNOOOOOSSHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;;d7;;;s7;s8;s5s9;s6s10d12d13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;-1.7321,-2,0;-.866,-1.5,0;0,4.0104,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;2.5995,.495,0;-2.5981,-2.5,0;0,-1,0;0,3.0104,0;-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;3.0322,.2444,0;-3.0311,-2.25,0;

Duplicates CHEMBL104219

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104219.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104219.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104219.sdf

Formula	C₉H₁₁NO₅S₂
MW	277.31
InChIKey	AODJWALCDYOGLQ-FSHPWJEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	1.8977
PSA	151.37
MR	62.0855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.82019
PM7_Total_Energy_ev	-3270.14248
PM7_Electronic_Energy_ev	-19077.52663
PM7_Dipole_Debye	3.87461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-1.295
PM7_COSMO_Area_square_ang	267.79
PM7_COSMO_Volue_cubic_ang	290.11
PM7_Electron_Affinity_ev	1.295
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-5.157
PM7_Electronigativity_ev	5.157
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	3.4431187208700154
OPENEYE_Name	2-(2-hydroxyethylsulfanyl)-5-sulfamoyl-benzoic acid
SMILES	c1cc(cc(c1SCCO)C(=O)O)S(=O)(=O)N
Canonical_SMILES	OCCSc1ccc(cc1C(=O)O)S(=O)(=O)N
InChI	1/C9H11NO5S2/c10-17(14,15)6-1-2-8(16-4-3-11)7(5-6)9(12)13/h1-2,5,11H,3-4H2,(H,12,13)(H2,10,14,15)/f/h12H,10H2
InChI_3D	1S/C9H11NO5S2/c10-17(14,15)6-1-2-8(16-4-3-11)7(5-6)9(12)13/h1-2,5,11H,3-4H2,(H,12,13)(H2,10,14,15)
AuxInfo	1/1/N:2,1,8,9,3,6,4,5,7,10,15,11,14,12,13,16,17/E:(12,13)(14,15)/F:2,1,8,9,3,6,4,5,7,10,15,14,11,12,13,16,17/E:(14,15)/CRV:17.6/rA:28nCCCCCCCCCNOOOOOSSHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;;d7;;;s7;s8;s5s9;s6s10d12d13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;-1.7321,-2,0;-.866,-1.5,0;0,4.0104,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;2.5995,.495,0;-2.5981,-2.5,0;0,-1,0;0,3.0104,0;-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;3.0322,.2444,0;-3.0311,-2.25,0;
Duplicates	CHEMBL104219
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104219.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104219.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104219.sdf