CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188295 (2530265)

Formula C₄₁H₄₂N₄O₈S

MW 750.86

InChIKey YRXRDSTWPUJTLT-IIQLBUEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 6.44

logP 8.4268

PSA 194.35

MR 206.857

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.41951

PM7_Total_Energy_ev -8887.89036

PM7_Electronic_Energy_ev -108549.54362

PM7_Dipole_Debye 4.11238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -1.441

PM7_COSMO_Area_square_ang 616.69

PM7_COSMO_Volue_cubic_ang 898.16

PM7_Electron_Affinity_ev 1.441

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 7.225

PM7_Global_Hardness_ev 3.6125

PM7_Global_Softness_ev 0.2768166089965398

PM7_Chemical_Potential_ev -5.0535

PM7_Electronigativity_ev 5.0535

PM7_Back_Donation_Energy_ev -0.903125

PM7_Electrophilicity_ev 3.534652214532872

OPENEYE_Name 4-[3-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethyl-sulfamoyl]benzoyl]amino]-1~{H}-indole-3-carbonyl]amino]phenyl]propyl]benzoic acid

SMILES c1ccc2c(c1)c(c([nH]2)NC(=O)c3cccc(c3)S(=O)(=O)N(C4CCC(CC4)C(=O)O)CC)C(=O)Nc5ccc(cc5)CCCc6ccc(cc6)C(=O)O

Canonical_SMILES CCN(S(=O)(=O)c1cccc(c1)C(=O)Nc1[nH]c2c(c1C(=O)Nc1ccc(cc1)CCCc1ccc(cc1)C(=O)O)cccc2)[C@@H]1CC[C@H](CC1)C(=O)O

InChI 1/C41H42N4O8S/c1-2-45(32-23-19-29(20-24-32)41(50)51)54(52,53)33-10-6-9-30(25-33)38(46)44-37-36(34-11-3-4-12-35(34)43-37)39(47)42-31-21-15-27(16-22-31)8-5-7-26-13-17-28(18-14-26)40(48)49/h3-4,6,9-18,21-22,25,29,32,43H,2,5,7-8,19-20,23-24H2,1H3,(H,42,47)(H,44,46)(H,48,49)(H,50,51)/f/h42,44,48,50H

InChI_3D 1S/C41H42N4O8S/c1-2-45(32-23-19-29(20-24-32)41(50)51)54(52,53)33-10-6-9-30(25-33)38(46)44-37-36(34-11-3-4-12-35(34)43-37)39(47)42-31-21-15-27(16-22-31)8-5-7-26-13-17-28(18-14-26)40(48)49/h3-4,6,9-18,21-22,25,29,32,43H,2,5,7-8,19-20,23-24H2,1H3,(H,42,47)(H,44,46)(H,48,49)(H,50,51)/t29-,32-

AuxInfo 1/1/N:37,41,1,2,40,3,38,39,5,15,4,12,8,9,10,11,6,7,31,32,13,14,33,34,16,21,22,18,35,19,24,36,25,17,23,20,26,27,28,29,30,43,42,44,45,46,47,48,52,49,53,50,51,54/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(48,49)(50,51)(52,53)/F:37,41,1,2,40,3,38,39,5,15,4,12,8,9,10,11,6,7,31,32,13,14,33,34,16,21,22,18,35,19,24,36,25,17,23,20,26,27,28,29,30,43,42,44,45,46,47,52,48,53,49,50,51,54/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(52,53)/CRV:54.6/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s7;;;s2;d10;s11;s3;;d4;s6d7;s5d16;s17;s8d9;s10d11;d12s17;s13d14;d15s16;d20;s19;s20;s18;;;;s31;s32;s30s31s32;s33s34;;s21;s22;s38s39;s37;s23s26;s24s28;s26s27;s36s41;d27;d28;d29;d30;;;s29;s30;s25s45d50d51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s52;s53;/rC:;0,1.0058,0;7.287,2.2382,0;.868,-.4978,0;6.287,2.2338,0;5.7893,-9.8458,0;7.4394,-9.3098,0;5.4787,-8.8898,0;7.1288,-8.3538,0;3.9323,-4.1295,0;5.5824,-3.5934,0;.868,1.5138,0;3.6217,-3.1735,0;5.2718,-2.6374,0;7.7909,1.3685,0;6.2897,.4987,0;1.736,-.0012,0;6.7681,-10.051,0;5.7857,1.3685,0;2.6938,-.3125,0;6.1469,-8.1389,0;4.911,-4.3346,0;1.736,1.0058,0;4.2899,-2.4226,0;7.2948,.4943,0;3.2858,.5023,0;4.7857,1.3684,0;3.0028,-1.2636,0;7.077,-11.002,0;13.7128,-3.178,0;11.024,-3.5199,0;12.1398,-2.1913,0;10.2542,-2.8734,0;11.3701,-1.5448,0;11.9629,-3.1755,0;10.4234,-1.8826,0;7.676,-3.6188,0;5.8379,-7.1879,0;5.22,-5.2857,0;5.529,-6.2368,0;8.1747,-2.752,0;2.6938,1.3169,0;3.9809,-1.4715,0;4.2858,.5024,0;8.6734,-1.8852,0;4.2857,2.2344,0;2.3336,-2.0067,0;6.4079,-11.7451,0;14.2116,-4.0448,0;9.0374,-.5186,0;7.3068,-1.5212,0;8.0552,-11.21,0;14.2141,-2.3127,0;8.1721,-1.0199,0;-.4327,-.2506,0;-.4337,1.2545,0;7.5357,2.672,0;.8677,-.9978,0;6.0363,2.6665,0;5.4553,-10.2179,0;7.9283,-9.4145,0;4.9893,-8.7873,0;7.4645,-7.9832,0;3.5982,-4.5016,0;6.0713,-3.6981,0;.868,2.0138,0;3.1323,-3.071,0;5.6075,-2.2669,0;8.2909,1.3707,0;6.039,.066,0;11.2746,-3.9525,0;10.6411,-3.8414,0;12.3904,-1.7586,0;12.6092,-2.3634,0;10.0049,-3.3068,0;9.7838,-2.704,0;11.122,-1.1107,0;11.7539,-1.2243,0;12.0499,-3.6679,0;10.3378,-1.39,0;8.1094,-3.8681,0;7.2426,-3.3694,0;7.4267,-4.0522,0;5.3624,-7.3423,0;6.3135,-7.0334,0;5.6955,-5.1312,0;4.7445,-5.4402,0;5.0534,-6.3913,0;6.0045,-6.0823,0;7.7413,-2.5026,0;8.6081,-3.0013,0;2.8483,1.7924,0;4.3155,-1.1,0;4.5358,.0694,0;8.2097,-11.6855,0;14.7141,-2.3134,0;

Duplicates CHEMBL5188295

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188295.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188295.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188295.sdf

Formula	C₄₁H₄₂N₄O₈S
MW	750.86
InChIKey	YRXRDSTWPUJTLT-IIQLBUEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	6.44
logP	8.4268
PSA	194.35
MR	206.857
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.41951
PM7_Total_Energy_ev	-8887.89036
PM7_Electronic_Energy_ev	-108549.54362
PM7_Dipole_Debye	4.11238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-1.441
PM7_COSMO_Area_square_ang	616.69
PM7_COSMO_Volue_cubic_ang	898.16
PM7_Electron_Affinity_ev	1.441
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	7.225
PM7_Global_Hardness_ev	3.6125
PM7_Global_Softness_ev	0.2768166089965398
PM7_Chemical_Potential_ev	-5.0535
PM7_Electronigativity_ev	5.0535
PM7_Back_Donation_Energy_ev	-0.903125
PM7_Electrophilicity_ev	3.534652214532872
OPENEYE_Name	4-[3-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethyl-sulfamoyl]benzoyl]amino]-1~{H}-indole-3-carbonyl]amino]phenyl]propyl]benzoic acid
SMILES	c1ccc2c(c1)c(c([nH]2)NC(=O)c3cccc(c3)S(=O)(=O)N(C4CCC(CC4)C(=O)O)CC)C(=O)Nc5ccc(cc5)CCCc6ccc(cc6)C(=O)O
Canonical_SMILES	CCN(S(=O)(=O)c1cccc(c1)C(=O)Nc1[nH]c2c(c1C(=O)Nc1ccc(cc1)CCCc1ccc(cc1)C(=O)O)cccc2)[C@@H]1CC[C@H](CC1)C(=O)O
InChI	1/C41H42N4O8S/c1-2-45(32-23-19-29(20-24-32)41(50)51)54(52,53)33-10-6-9-30(25-33)38(46)44-37-36(34-11-3-4-12-35(34)43-37)39(47)42-31-21-15-27(16-22-31)8-5-7-26-13-17-28(18-14-26)40(48)49/h3-4,6,9-18,21-22,25,29,32,43H,2,5,7-8,19-20,23-24H2,1H3,(H,42,47)(H,44,46)(H,48,49)(H,50,51)/f/h42,44,48,50H
InChI_3D	1S/C41H42N4O8S/c1-2-45(32-23-19-29(20-24-32)41(50)51)54(52,53)33-10-6-9-30(25-33)38(46)44-37-36(34-11-3-4-12-35(34)43-37)39(47)42-31-21-15-27(16-22-31)8-5-7-26-13-17-28(18-14-26)40(48)49/h3-4,6,9-18,21-22,25,29,32,43H,2,5,7-8,19-20,23-24H2,1H3,(H,42,47)(H,44,46)(H,48,49)(H,50,51)/t29-,32-
AuxInfo	1/1/N:37,41,1,2,40,3,38,39,5,15,4,12,8,9,10,11,6,7,31,32,13,14,33,34,16,21,22,18,35,19,24,36,25,17,23,20,26,27,28,29,30,43,42,44,45,46,47,48,52,49,53,50,51,54/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(48,49)(50,51)(52,53)/F:37,41,1,2,40,3,38,39,5,15,4,12,8,9,10,11,6,7,31,32,13,14,33,34,16,21,22,18,35,19,24,36,25,17,23,20,26,27,28,29,30,43,42,44,45,46,47,52,48,53,49,50,51,54/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(52,53)/CRV:54.6/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s7;;;s2;d10;s11;s3;;d4;s6d7;s5d16;s17;s8d9;s10d11;d12s17;s13d14;d15s16;d20;s19;s20;s18;;;;s31;s32;s30s31s32;s33s34;;s21;s22;s38s39;s37;s23s26;s24s28;s26s27;s36s41;d27;d28;d29;d30;;;s29;s30;s25s45d50d51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s52;s53;/rC:;0,1.0058,0;7.287,2.2382,0;.868,-.4978,0;6.287,2.2338,0;5.7893,-9.8458,0;7.4394,-9.3098,0;5.4787,-8.8898,0;7.1288,-8.3538,0;3.9323,-4.1295,0;5.5824,-3.5934,0;.868,1.5138,0;3.6217,-3.1735,0;5.2718,-2.6374,0;7.7909,1.3685,0;6.2897,.4987,0;1.736,-.0012,0;6.7681,-10.051,0;5.7857,1.3685,0;2.6938,-.3125,0;6.1469,-8.1389,0;4.911,-4.3346,0;1.736,1.0058,0;4.2899,-2.4226,0;7.2948,.4943,0;3.2858,.5023,0;4.7857,1.3684,0;3.0028,-1.2636,0;7.077,-11.002,0;13.7128,-3.178,0;11.024,-3.5199,0;12.1398,-2.1913,0;10.2542,-2.8734,0;11.3701,-1.5448,0;11.9629,-3.1755,0;10.4234,-1.8826,0;7.676,-3.6188,0;5.8379,-7.1879,0;5.22,-5.2857,0;5.529,-6.2368,0;8.1747,-2.752,0;2.6938,1.3169,0;3.9809,-1.4715,0;4.2858,.5024,0;8.6734,-1.8852,0;4.2857,2.2344,0;2.3336,-2.0067,0;6.4079,-11.7451,0;14.2116,-4.0448,0;9.0374,-.5186,0;7.3068,-1.5212,0;8.0552,-11.21,0;14.2141,-2.3127,0;8.1721,-1.0199,0;-.4327,-.2506,0;-.4337,1.2545,0;7.5357,2.672,0;.8677,-.9978,0;6.0363,2.6665,0;5.4553,-10.2179,0;7.9283,-9.4145,0;4.9893,-8.7873,0;7.4645,-7.9832,0;3.5982,-4.5016,0;6.0713,-3.6981,0;.868,2.0138,0;3.1323,-3.071,0;5.6075,-2.2669,0;8.2909,1.3707,0;6.039,.066,0;11.2746,-3.9525,0;10.6411,-3.8414,0;12.3904,-1.7586,0;12.6092,-2.3634,0;10.0049,-3.3068,0;9.7838,-2.704,0;11.122,-1.1107,0;11.7539,-1.2243,0;12.0499,-3.6679,0;10.3378,-1.39,0;8.1094,-3.8681,0;7.2426,-3.3694,0;7.4267,-4.0522,0;5.3624,-7.3423,0;6.3135,-7.0334,0;5.6955,-5.1312,0;4.7445,-5.4402,0;5.0534,-6.3913,0;6.0045,-6.0823,0;7.7413,-2.5026,0;8.6081,-3.0013,0;2.8483,1.7924,0;4.3155,-1.1,0;4.5358,.0694,0;8.2097,-11.6855,0;14.7141,-2.3134,0;
Duplicates	CHEMBL5188295
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188295.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188295.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188295.sdf