CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192906 (2535353)

Formula C₂₆H₂₂N₄O₄S

MW 486.54

InChIKey YTFKSJGHUQOYOQ-HUCVSMBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

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 6.1559

PSA 124.69

MR 135.638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.01031

PM7_Total_Energy_ev -5591.54794

PM7_Electronic_Energy_ev -48891.1426

PM7_Dipole_Debye 6.85546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -1.414

PM7_COSMO_Area_square_ang 478.22

PM7_COSMO_Volue_cubic_ang 547.78

PM7_Electron_Affinity_ev 1.414

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 7.172

PM7_Global_Hardness_ev 3.586

PM7_Global_Softness_ev 0.2788622420524261

PM7_Chemical_Potential_ev -5

PM7_Electronigativity_ev 5

PM7_Back_Donation_Energy_ev -0.8965

PM7_Electrophilicity_ev 3.485778025655326

OPENEYE_Name 6-methoxy-~{N}-(1-methyl-3-sulfamoyl-indol-5-yl)-2-phenyl-quinoline-4-carboxamide

SMILES c1ccc(cc1)c2cc(c3cc(ccc3n2)OC)C(=O)Nc4ccc5c(c4)c(cn5C)S(=O)(=O)N

Canonical_SMILES COc1ccc2c(c1)c(cc(n2)c1ccccc1)C(=O)Nc1ccc2c(c1)c(cn2C)S(=O)(=O)N

InChI 1/C26H22N4O4S/c1-30-15-25(35(27,32)33)21-12-17(8-11-24(21)30)28-26(31)20-14-23(16-6-4-3-5-7-16)29-22-10-9-18(34-2)13-19(20)22/h3-15H,1-2H3,(H,28,31)(H2,27,32,33)/f/h28H,27H2

InChI_3D 1S/C26H22N4O4S/c1-30-15-25(35(27,32)33)21-12-17(8-11-24(21)30)28-26(31)20-14-23(16-6-4-3-5-7-16)29-22-10-9-18(34-2)13-19(20)22/h3-15H,1-2H3,(H,28,31)(H2,27,32,33)

AuxInfo 1/1/N:25,26,1,2,3,4,5,8,9,6,7,10,11,12,13,16,20,21,15,17,14,18,23,19,22,24,29,30,27,28,31,32,33,34,35/E:(4,5)(6,7)(32,33)/F:m/E:m/CRV:35.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d7;d6;;;;;s10;s11;d4s5;d12s15;s6d15;s7d14;s8d10;s9d11;d13s14;s12s16;s17;;;s18d23;s13s19s25;;s20s24;d24;;;s21s26;s22s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s29;s29;s30;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,1.5185,0;2.5728,-4.5151,0;2.5829,-3.5094,0;0,1.0089,0;4.319,-3.5165,0;.8707,-.4993,0;3.4805,-.0073,0;4.6511,-6.1118,0;4.3188,-4.5165,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4446,-5.0164,0;3.456,-3.0101,0;;5.0645,-5.1934,0;3.4848,1.0014,0;2.5983,-1.5053,0;2.9778,-6.7426,0;-1.732,-.0025,0;2.6125,1.5125,0;3.65,-6.0023,0;7.0225,-4.7856,0;3.4615,-2.0101,0;1.7295,-2.0004,0;6.2474,-5.9685,0;5.8396,-4.0105,0;-.8653,-.5013,0;6.0435,-4.9895,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;.8707,2.0185,0;2.1387,-4.7633,0;2.1516,-3.2563,0;-.4338,1.2576,0;4.7529,-3.268,0;.8712,-.9993,0;3.9121,-.2597,0;4.8993,-6.5458,0;3.348,-7.0787,0;2.6077,-6.4065,0;2.6417,-7.1128,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;7.3555,-5.1585,0;7.1789,-4.3107,0;3.8959,-1.7625,0;

Duplicates CHEMBL5192906

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192906.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192906.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192906.sdf

Formula	C₂₆H₂₂N₄O₄S
MW	486.54
InChIKey	YTFKSJGHUQOYOQ-HUCVSMBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
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	6.1559
PSA	124.69
MR	135.638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.01031
PM7_Total_Energy_ev	-5591.54794
PM7_Electronic_Energy_ev	-48891.1426
PM7_Dipole_Debye	6.85546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-1.414
PM7_COSMO_Area_square_ang	478.22
PM7_COSMO_Volue_cubic_ang	547.78
PM7_Electron_Affinity_ev	1.414
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	7.172
PM7_Global_Hardness_ev	3.586
PM7_Global_Softness_ev	0.2788622420524261
PM7_Chemical_Potential_ev	-5
PM7_Electronigativity_ev	5
PM7_Back_Donation_Energy_ev	-0.8965
PM7_Electrophilicity_ev	3.485778025655326
OPENEYE_Name	6-methoxy-~{N}-(1-methyl-3-sulfamoyl-indol-5-yl)-2-phenyl-quinoline-4-carboxamide
SMILES	c1ccc(cc1)c2cc(c3cc(ccc3n2)OC)C(=O)Nc4ccc5c(c4)c(cn5C)S(=O)(=O)N
Canonical_SMILES	COc1ccc2c(c1)c(cc(n2)c1ccccc1)C(=O)Nc1ccc2c(c1)c(cn2C)S(=O)(=O)N
InChI	1/C26H22N4O4S/c1-30-15-25(35(27,32)33)21-12-17(8-11-24(21)30)28-26(31)20-14-23(16-6-4-3-5-7-16)29-22-10-9-18(34-2)13-19(20)22/h3-15H,1-2H3,(H,28,31)(H2,27,32,33)/f/h28H,27H2
InChI_3D	1S/C26H22N4O4S/c1-30-15-25(35(27,32)33)21-12-17(8-11-24(21)30)28-26(31)20-14-23(16-6-4-3-5-7-16)29-22-10-9-18(34-2)13-19(20)22/h3-15H,1-2H3,(H,28,31)(H2,27,32,33)
AuxInfo	1/1/N:25,26,1,2,3,4,5,8,9,6,7,10,11,12,13,16,20,21,15,17,14,18,23,19,22,24,29,30,27,28,31,32,33,34,35/E:(4,5)(6,7)(32,33)/F:m/E:m/CRV:35.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d7;d6;;;;;s10;s11;d4s5;d12s15;s6d15;s7d14;s8d10;s9d11;d13s14;s12s16;s17;;;s18d23;s13s19s25;;s20s24;d24;;;s21s26;s22s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s29;s29;s30;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,1.5185,0;2.5728,-4.5151,0;2.5829,-3.5094,0;0,1.0089,0;4.319,-3.5165,0;.8707,-.4993,0;3.4805,-.0073,0;4.6511,-6.1118,0;4.3188,-4.5165,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4446,-5.0164,0;3.456,-3.0101,0;;5.0645,-5.1934,0;3.4848,1.0014,0;2.5983,-1.5053,0;2.9778,-6.7426,0;-1.732,-.0025,0;2.6125,1.5125,0;3.65,-6.0023,0;7.0225,-4.7856,0;3.4615,-2.0101,0;1.7295,-2.0004,0;6.2474,-5.9685,0;5.8396,-4.0105,0;-.8653,-.5013,0;6.0435,-4.9895,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;.8707,2.0185,0;2.1387,-4.7633,0;2.1516,-3.2563,0;-.4338,1.2576,0;4.7529,-3.268,0;.8712,-.9993,0;3.9121,-.2597,0;4.8993,-6.5458,0;3.348,-7.0787,0;2.6077,-6.4065,0;2.6417,-7.1128,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;7.3555,-5.1585,0;7.1789,-4.3107,0;3.8959,-1.7625,0;
Duplicates	CHEMBL5192906
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192906.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192906.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192906.sdf