CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189336 (2531403)

Formula C₂₆H₂₅N₃O₅S

MW 491.56

InChIKey HLSPYEFIWCWUBB-HUCVSMBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 5.7109

PSA 128.99

MR 133.448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.99252

PM7_Total_Energy_ev -5741.40929

PM7_Electronic_Energy_ev -53507.04565

PM7_Dipole_Debye 5.2246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -1.434

PM7_COSMO_Area_square_ang 450.21

PM7_COSMO_Volue_cubic_ang 569.98

PM7_Electron_Affinity_ev 1.434

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 7.446

PM7_Global_Hardness_ev 3.723

PM7_Global_Softness_ev 0.2686005909213

PM7_Chemical_Potential_ev -5.157

PM7_Electronigativity_ev 5.157

PM7_Back_Donation_Energy_ev -0.93075

PM7_Electrophilicity_ev 3.5716692183722802

OPENEYE_Name 2-(3,4-dimethoxyphenyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide

SMILES c1ccc2c(c1)c(cc(n2)c3ccc(c(c3)OC)OC)C(=O)NCCc4ccc(cc4)S(=O)(=O)N

Canonical_SMILES COc1ccc(cc1OC)c1nc2ccccc2c(c1)C(=O)NCCc1ccc(cc1)S(=O)(=O)N

InChI 1/C26H25N3O5S/c1-33-24-12-9-18(15-25(24)34-2)23-16-21(20-5-3-4-6-22(20)29-23)26(30)28-14-13-17-7-10-19(11-8-17)35(27,31)32/h3-12,15-16H,13-14H2,1-2H3,(H,28,30)(H2,27,31,32)/f/h28H,27H2

InChI_3D 1S/C26H25N3O5S/c1-33-24-12-9-18(15-25(24)34-2)23-16-21(20-5-3-4-6-22(20)29-23)26(30)28-14-13-17-7-10-19(11-8-17)35(27,31)32/h3-12,15-16H,13-14H2,1-2H3,(H,28,30)(H2,27,31,32)

AuxInfo 1/1/N:23,24,1,2,3,7,5,6,4,9,10,8,25,26,11,12,16,14,20,13,15,17,21,18,19,22,28,29,27,30,31,32,33,34,35/E:(7,8)(10,11)(31,32)/F:m/E:m/CRV:35.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;d3;s4d11;d12s13;s5d6;d7s13;s8;s11d18;s9d10;s12s14;s15;;;s16;s25;s17d21;;s22s26;d22;;;s18s23;s19s24;s20s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;s28;s29;/rC:;0,1.0089,0;.8707,-.4993,0;4.3603,2.4968,0;2.5746,-5.5027,0;4.3095,-5.5124,0;.8707,1.5185,0;5.2268,2.9959,0;2.569,-6.5079,0;4.3039,-6.5176,0;5.2221,.9908,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4448,-5.0101,0;1.7414,1.0089,0;6.0954,2.49,0;6.0974,1.4848,0;3.4336,-7.0204,0;3.4848,1.0014,0;2.5983,-1.5053,0;6.9628,3.9892,0;7.8294,1.4781,0;3.4504,-4.0101,0;3.456,-3.0101,0;2.6125,1.5125,0;3.4225,-9.0204,0;3.4615,-2.0101,0;1.7295,-2.0004,0;2.4281,-8.0148,0;4.428,-8.026,0;6.9619,2.9892,0;6.9615,.9815,0;3.428,-8.0204,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9282,2.7485,0;2.1433,-5.2497,0;4.7436,-5.2642,0;.8707,2.0185,0;5.228,3.4959,0;2.1338,-6.7542,0;4.7363,-6.7687,0;5.2186,.4908,0;3.9121,-.2597,0;6.4628,3.9896,0;7.4628,3.9887,0;6.9633,4.4892,0;7.5811,1.9121,0;8.0778,1.0441,0;8.2634,1.7264,0;2.9504,-4.0073,0;3.9504,-4.0129,0;2.956,-3.0073,0;3.956,-3.0129,0;2.9881,-9.268,0;3.8541,-9.2728,0;3.8959,-1.7625,0;

Duplicates CHEMBL5189336

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189336.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189336.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189336.sdf

Formula	C₂₆H₂₅N₃O₅S
MW	491.56
InChIKey	HLSPYEFIWCWUBB-HUCVSMBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	5.7109
PSA	128.99
MR	133.448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.99252
PM7_Total_Energy_ev	-5741.40929
PM7_Electronic_Energy_ev	-53507.04565
PM7_Dipole_Debye	5.2246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-1.434
PM7_COSMO_Area_square_ang	450.21
PM7_COSMO_Volue_cubic_ang	569.98
PM7_Electron_Affinity_ev	1.434
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	7.446
PM7_Global_Hardness_ev	3.723
PM7_Global_Softness_ev	0.2686005909213
PM7_Chemical_Potential_ev	-5.157
PM7_Electronigativity_ev	5.157
PM7_Back_Donation_Energy_ev	-0.93075
PM7_Electrophilicity_ev	3.5716692183722802
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide
SMILES	c1ccc2c(c1)c(cc(n2)c3ccc(c(c3)OC)OC)C(=O)NCCc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	COc1ccc(cc1OC)c1nc2ccccc2c(c1)C(=O)NCCc1ccc(cc1)S(=O)(=O)N
InChI	1/C26H25N3O5S/c1-33-24-12-9-18(15-25(24)34-2)23-16-21(20-5-3-4-6-22(20)29-23)26(30)28-14-13-17-7-10-19(11-8-17)35(27,31)32/h3-12,15-16H,13-14H2,1-2H3,(H,28,30)(H2,27,31,32)/f/h28H,27H2
InChI_3D	1S/C26H25N3O5S/c1-33-24-12-9-18(15-25(24)34-2)23-16-21(20-5-3-4-6-22(20)29-23)26(30)28-14-13-17-7-10-19(11-8-17)35(27,31)32/h3-12,15-16H,13-14H2,1-2H3,(H,28,30)(H2,27,31,32)
AuxInfo	1/1/N:23,24,1,2,3,7,5,6,4,9,10,8,25,26,11,12,16,14,20,13,15,17,21,18,19,22,28,29,27,30,31,32,33,34,35/E:(7,8)(10,11)(31,32)/F:m/E:m/CRV:35.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;d3;s4d11;d12s13;s5d6;d7s13;s8;s11d18;s9d10;s12s14;s15;;;s16;s25;s17d21;;s22s26;d22;;;s18s23;s19s24;s20s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;s28;s29;/rC:;0,1.0089,0;.8707,-.4993,0;4.3603,2.4968,0;2.5746,-5.5027,0;4.3095,-5.5124,0;.8707,1.5185,0;5.2268,2.9959,0;2.569,-6.5079,0;4.3039,-6.5176,0;5.2221,.9908,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4448,-5.0101,0;1.7414,1.0089,0;6.0954,2.49,0;6.0974,1.4848,0;3.4336,-7.0204,0;3.4848,1.0014,0;2.5983,-1.5053,0;6.9628,3.9892,0;7.8294,1.4781,0;3.4504,-4.0101,0;3.456,-3.0101,0;2.6125,1.5125,0;3.4225,-9.0204,0;3.4615,-2.0101,0;1.7295,-2.0004,0;2.4281,-8.0148,0;4.428,-8.026,0;6.9619,2.9892,0;6.9615,.9815,0;3.428,-8.0204,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9282,2.7485,0;2.1433,-5.2497,0;4.7436,-5.2642,0;.8707,2.0185,0;5.228,3.4959,0;2.1338,-6.7542,0;4.7363,-6.7687,0;5.2186,.4908,0;3.9121,-.2597,0;6.4628,3.9896,0;7.4628,3.9887,0;6.9633,4.4892,0;7.5811,1.9121,0;8.0778,1.0441,0;8.2634,1.7264,0;2.9504,-4.0073,0;3.9504,-4.0129,0;2.956,-3.0073,0;3.956,-3.0129,0;2.9881,-9.268,0;3.8541,-9.2728,0;3.8959,-1.7625,0;
Duplicates	CHEMBL5189336
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189336.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189336.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189336.sdf