CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105691 (5907)

Formula C₉H₁₄N₂O₅S₂

MW 294.34

InChIKey OZADORIEZWGIIQ-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 4

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 -1.29

logP 2.5154

PSA 157.31

MR 65.7106

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.96602

PM7_Total_Energy_ev -3496.84465

PM7_Electronic_Energy_ev -21576.09176

PM7_Dipole_Debye 7.29908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 283.39

PM7_COSMO_Volue_cubic_ang 305.97

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -5.2265

PM7_Electronigativity_ev 5.2265

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 3.31709802671524

OPENEYE_Name 3-amino-4-(3-hydroxypropylsulfonyl)benzenesulfonamide

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

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

InChI 1/C9H14N2O5S2/c10-8-6-7(18(11,15)16)2-3-9(8)17(13,14)5-1-4-12/h2-3,6,12H,1,4-5,10H2,(H2,11,15,16)/f/h11H2

InChI_3D 1S/C9H14N2O5S2/c10-8-6-7(18(11,15)16)2-3-9(8)17(13,14)5-1-4-12/h2-3,6,12H,1,4-5,10H2,(H2,11,15,16)

AuxInfo 1/1/N:7,1,2,8,9,3,5,4,6,10,11,16,12,13,14,15,17,18/E:(13,14)(15,16)/F:m/E:m/CRV:17.6,18.6/rA:32nCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s7;s4;;;;;;s8;s6s9d12d13;s5s11d14d15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,5.7604,0;0,6.7604,0;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;0,7.7604,0;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;-.5,6.7604,0;.5,6.7604,0;.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;-.433,8.0104,0;

Duplicates CHEMBL105691

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105691.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105691.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105691.sdf

Formula	C₉H₁₄N₂O₅S₂
MW	294.34
InChIKey	OZADORIEZWGIIQ-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	4
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	-1.29
logP	2.5154
PSA	157.31
MR	65.7106
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.96602
PM7_Total_Energy_ev	-3496.84465
PM7_Electronic_Energy_ev	-21576.09176
PM7_Dipole_Debye	7.29908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	283.39
PM7_COSMO_Volue_cubic_ang	305.97
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-5.2265
PM7_Electronigativity_ev	5.2265
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	3.31709802671524
OPENEYE_Name	3-amino-4-(3-hydroxypropylsulfonyl)benzenesulfonamide
SMILES	c1cc(c(cc1S(=O)(=O)N)N)S(=O)(=O)CCCO
Canonical_SMILES	OCCCS(=O)(=O)c1ccc(cc1N)S(=O)(=O)N
InChI	1/C9H14N2O5S2/c10-8-6-7(18(11,15)16)2-3-9(8)17(13,14)5-1-4-12/h2-3,6,12H,1,4-5,10H2,(H2,11,15,16)/f/h11H2
InChI_3D	1S/C9H14N2O5S2/c10-8-6-7(18(11,15)16)2-3-9(8)17(13,14)5-1-4-12/h2-3,6,12H,1,4-5,10H2,(H2,11,15,16)
AuxInfo	1/1/N:7,1,2,8,9,3,5,4,6,10,11,16,12,13,14,15,17,18/E:(13,14)(15,16)/F:m/E:m/CRV:17.6,18.6/rA:32nCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s7;s4;;;;;;s8;s6s9d12d13;s5s11d14d15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,5.7604,0;0,6.7604,0;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;0,7.7604,0;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;-.5,6.7604,0;.5,6.7604,0;.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;-.433,8.0104,0;
Duplicates	CHEMBL105691
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105691.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105691.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105691.sdf