CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193809_s0_p7 (2536359)

Formula C₅₀H₆₈Cl₄N₈O₁₀S₂

MW 1147.07

InChIKey KHUQLCGKBYSOOQ-OINPEIPHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 142

Number_Heavy_Atoms 74

Number_Rings 6

Number_Bonds 147

Rotat_Bonds 33

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 18

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 18

Lipinski_Violations 4

XLogP3 0

XLogP 5.36

logP 10.9678

PSA 237.16

MR 295.624

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.31691

PM7_Total_Energy_ev -12908.56648

PM7_Electronic_Energy_ev -200696.48117

PM7_Dipole_Debye 29.43872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.852

PM7_LUMO_Energy_ev -5.325

PM7_COSMO_Area_square_ang 838.13

PM7_COSMO_Volue_cubic_ang 1352.11

PM7_Electron_Affinity_ev 5.325

PM7_Ionization_Energy_ev 11.852

PM7_Energy_Gap_ev 6.527

PM7_Global_Hardness_ev 3.2635

PM7_Global_Softness_ev 0.3064194882794546

PM7_Chemical_Potential_ev -8.5885

PM7_Electronigativity_ev 8.5885

PM7_Back_Donation_Energy_ev -0.815875

PM7_Electrophilicity_ev 11.301108051172054

OPENEYE_Name 1-[2-[2-[2-[[4-[(2~{R},4~{R})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[(2~{R},4~{R})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

SMILES c1cc(ccc1C2c3cc(cc(c3C[NH+](C2)C)Cl)Cl)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c4ccc(cc4)C5c6cc(cc(c6C[NH+](C5)C)Cl)Cl

Canonical_SMILES O=C(NCCOCCOCCNS(=O)(=O)c1ccc(cc1)[C@H]1C[N@@H+](C)Cc2c1cc(Cl)cc2Cl)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(cc1)[C@H]1C[N@@H+](C)Cc2c1cc(Cl)cc2Cl

InChI 1/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-5-9-39(10-6-35)73(65,66)59-17-21-71-25-23-69-19-15-57-49(63)55-13-3-4-14-56-50(64)58-16-20-70-24-26-72-22-18-60-74(67,68)40-11-7-36(8-12-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-12,27-30,43-44,59-60H,3-4,13-26,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/p+2/fC50H68Cl4N8O10S2/h55-58,61-62H/q+2

InChI_3D 1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-5-9-39(10-6-35)73(65,66)59-17-21-71-25-23-69-19-15-57-49(63)55-13-3-4-14-56-50(64)58-16-20-70-24-26-72-22-18-60-74(67,68)40-11-7-36(8-12-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-12,27-30,43-44,59-60H,3-4,13-26,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/p+2/t43-,44-/m1/s1

AuxInfo 1/1/N:33,34,35,36,1,2,3,4,5,6,7,8,37,38,39,40,41,42,43,44,45,46,47,48,49,50,9,10,11,12,29,30,27,28,13,14,21,22,19,20,15,16,31,32,17,18,23,24,25,26,71,72,73,74,53,54,55,56,57,58,51,52,59,60,61,62,63,64,65,66,67,68,69,70/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66,67,68)(69,70)(71,72)(73,74)/gE:(1,2)/F:m/E:m/CRV:73.6,74.6/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;s1d2;s3d4;d9;d10;s15;s16;s5d6;s7d8;s9d11;s10d12;s11d17;s12d18;;;s17;s18;;;s13s15s29;s14s16s30;;;;s35;s35;s36;;;;;s39;s40;s41;s42;;;s47;s48;s27s29s33;s28s30s34;s25s37;s26s38;s25s39;s26s40;s41;s42;d25;d26;;;;;s43s47;s44s48;s45s49;s46s50;s19s57d61d62;s20s58d63d64;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s53;s54;s55;s56;s57;s58;s51;s52;/rC:4.706,-1.6821,0;3.3702,-2.7893,0;21.3716,-19.0745,0;20.0358,-20.1817,0;5.3475,-2.456,0;4.0117,-3.5632,0;20.7302,-18.3006,0;19.3944,-19.4078,0;.8707,-.4993,0;21.8223,-23.0627,0;0,1.0089,0;23.1428,-24.1981,0;3.7207,-1.8526,0;21.0212,-20.0112,0;1.7371,0,0;22.4737,-22.304,0;1.7414,1.0089,0;23.4659,-22.4869,0;5.0036,-3.4005,0;19.7383,-18.4633,0;;22.1514,-24.0109,0;.8707,1.5185,0;23.8051,-23.4371,0;3.7889,-14.1487,0;8.9513,-17.6629,0;2.6125,1.5125,0;24.1224,-21.7244,0;3.4805,-.0073,0;22.79,-20.5895,0;2.6039,-.5053,0;22.138,-21.3585,0;3.8322,1.9391,0;25.5073,-20.4796,0;6.051,-15.5208,0;6.6892,-16.2907,0;5.4129,-14.7509,0;7.3273,-17.0607,0;3.4984,-12.4412,0;10.5753,-18.2651,0;5.9322,-5.8779,0;17.4761,-17.0912,0;3.8461,-11.5036,0;11.5611,-18.0974,0;5.5845,-6.8155,0;16.4903,-17.2589,0;4.5415,-9.6284,0;13.5328,-17.762,0;4.8892,-8.6907,0;14.5186,-17.5943,0;3.4848,1.0014,0;23.782,-20.7724,0;4.7747,-13.981,0;7.9655,-17.8306,0;3.1507,-13.3788,0;9.5894,-18.4328,0;6.2799,-4.9403,0;18.462,-16.9235,0;3.4412,-15.0863,0;9.299,-16.7253,0;6.4117,-3.5322,0;4.8718,-4.8085,0;19.87,-17.0553,0;18.3302,-18.3316,0;4.1938,-10.566,0;12.547,-17.9297,0;5.2368,-7.7531,0;15.5045,-17.4266,0;5.6418,-4.1704,0;19.1001,-17.6934,0;-.8653,-.5013,0;21.4983,-24.7682,0;.8707,2.5185,0;24.7877,-23.6226,0;4.8792,-1.213,0;2.8772,-2.8724,0;21.8647,-18.9914,0;19.8627,-20.6508,0;5.8402,-2.3707,0;3.8365,-4.0315,0;20.9054,-17.8323,0;18.9017,-19.4931,0;.8712,-.9993,0;21.3311,-22.9694,0;-.4338,1.2576,0;23.3067,-24.6705,0;2.2918,1.8961,0;2.9355,1.8942,0;24.4398,-22.1107,0;24.5574,-21.4779,0;3.9733,.077,0;3.6487,-.4782,0;22.9642,-20.1209,0;22.3585,-20.3369,0;2.2806,-.8867,0;21.7032,-21.6055,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;25.591,-20.9725,0;25.4236,-19.9866,0;26.0002,-20.3959,0;6.436,-15.2018,0;5.666,-15.8399,0;6.3042,-16.6098,0;7.0741,-15.9717,0;5.7978,-14.4318,0;5.0279,-15.07,0;6.9423,-17.3797,0;7.7123,-16.7416,0;3.9672,-12.615,0;3.0296,-12.2673,0;10.4914,-17.7722,0;10.6591,-18.758,0;5.4634,-5.7041,0;6.401,-6.0518,0;17.56,-17.5841,0;17.3923,-16.5983,0;3.3773,-11.3297,0;4.3149,-11.6774,0;11.645,-18.5903,0;11.4773,-17.6045,0;6.0533,-6.9894,0;5.1157,-6.6417,0;16.4065,-16.766,0;16.5742,-17.7518,0;5.0103,-9.8022,0;4.0727,-9.4545,0;13.4489,-17.2691,0;13.6166,-18.2549,0;4.4203,-8.5169,0;5.358,-8.8646,0;14.6025,-18.0872,0;14.4348,-17.1014,0;4.9485,-13.5122,0;7.7916,-18.2994,0;2.6578,-13.4626,0;9.4156,-18.9016,0;6.7728,-4.8565,0;18.6358,-16.4547,0;3.9768,.9121,0;23.7855,-20.2724,0;

Duplicates CHEMBL5193809_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193809_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193809_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193809_s0_p7.sdf

Formula	C₅₀H₆₈Cl₄N₈O₁₀S₂
MW	1147.07
InChIKey	KHUQLCGKBYSOOQ-OINPEIPHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	142
Number_Heavy_Atoms	74
Number_Rings	6
Number_Bonds	147
Rotat_Bonds	33
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	18
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	18
Lipinski_Violations	4
XLogP3	0
XLogP	5.36
logP	10.9678
PSA	237.16
MR	295.624
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.31691
PM7_Total_Energy_ev	-12908.56648
PM7_Electronic_Energy_ev	-200696.48117
PM7_Dipole_Debye	29.43872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.852
PM7_LUMO_Energy_ev	-5.325
PM7_COSMO_Area_square_ang	838.13
PM7_COSMO_Volue_cubic_ang	1352.11
PM7_Electron_Affinity_ev	5.325
PM7_Ionization_Energy_ev	11.852
PM7_Energy_Gap_ev	6.527
PM7_Global_Hardness_ev	3.2635
PM7_Global_Softness_ev	0.3064194882794546
PM7_Chemical_Potential_ev	-8.5885
PM7_Electronigativity_ev	8.5885
PM7_Back_Donation_Energy_ev	-0.815875
PM7_Electrophilicity_ev	11.301108051172054
OPENEYE_Name	1-[2-[2-[2-[[4-[(2~{R},4~{R})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[(2~{R},4~{R})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
SMILES	c1cc(ccc1C2c3cc(cc(c3C[NH+](C2)C)Cl)Cl)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c4ccc(cc4)C5c6cc(cc(c6C[NH+](C5)C)Cl)Cl
Canonical_SMILES	O=C(NCCOCCOCCNS(=O)(=O)c1ccc(cc1)[C@H]1C[N@@H+](C)Cc2c1cc(Cl)cc2Cl)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(cc1)[C@H]1C[N@@H+](C)Cc2c1cc(Cl)cc2Cl
InChI	1/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-5-9-39(10-6-35)73(65,66)59-17-21-71-25-23-69-19-15-57-49(63)55-13-3-4-14-56-50(64)58-16-20-70-24-26-72-22-18-60-74(67,68)40-11-7-36(8-12-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-12,27-30,43-44,59-60H,3-4,13-26,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/p+2/fC50H68Cl4N8O10S2/h55-58,61-62H/q+2
InChI_3D	1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-5-9-39(10-6-35)73(65,66)59-17-21-71-25-23-69-19-15-57-49(63)55-13-3-4-14-56-50(64)58-16-20-70-24-26-72-22-18-60-74(67,68)40-11-7-36(8-12-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-12,27-30,43-44,59-60H,3-4,13-26,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/p+2/t43-,44-/m1/s1
AuxInfo	1/1/N:33,34,35,36,1,2,3,4,5,6,7,8,37,38,39,40,41,42,43,44,45,46,47,48,49,50,9,10,11,12,29,30,27,28,13,14,21,22,19,20,15,16,31,32,17,18,23,24,25,26,71,72,73,74,53,54,55,56,57,58,51,52,59,60,61,62,63,64,65,66,67,68,69,70/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66,67,68)(69,70)(71,72)(73,74)/gE:(1,2)/F:m/E:m/CRV:73.6,74.6/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;s1d2;s3d4;d9;d10;s15;s16;s5d6;s7d8;s9d11;s10d12;s11d17;s12d18;;;s17;s18;;;s13s15s29;s14s16s30;;;;s35;s35;s36;;;;;s39;s40;s41;s42;;;s47;s48;s27s29s33;s28s30s34;s25s37;s26s38;s25s39;s26s40;s41;s42;d25;d26;;;;;s43s47;s44s48;s45s49;s46s50;s19s57d61d62;s20s58d63d64;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s53;s54;s55;s56;s57;s58;s51;s52;/rC:4.706,-1.6821,0;3.3702,-2.7893,0;21.3716,-19.0745,0;20.0358,-20.1817,0;5.3475,-2.456,0;4.0117,-3.5632,0;20.7302,-18.3006,0;19.3944,-19.4078,0;.8707,-.4993,0;21.8223,-23.0627,0;0,1.0089,0;23.1428,-24.1981,0;3.7207,-1.8526,0;21.0212,-20.0112,0;1.7371,0,0;22.4737,-22.304,0;1.7414,1.0089,0;23.4659,-22.4869,0;5.0036,-3.4005,0;19.7383,-18.4633,0;;22.1514,-24.0109,0;.8707,1.5185,0;23.8051,-23.4371,0;3.7889,-14.1487,0;8.9513,-17.6629,0;2.6125,1.5125,0;24.1224,-21.7244,0;3.4805,-.0073,0;22.79,-20.5895,0;2.6039,-.5053,0;22.138,-21.3585,0;3.8322,1.9391,0;25.5073,-20.4796,0;6.051,-15.5208,0;6.6892,-16.2907,0;5.4129,-14.7509,0;7.3273,-17.0607,0;3.4984,-12.4412,0;10.5753,-18.2651,0;5.9322,-5.8779,0;17.4761,-17.0912,0;3.8461,-11.5036,0;11.5611,-18.0974,0;5.5845,-6.8155,0;16.4903,-17.2589,0;4.5415,-9.6284,0;13.5328,-17.762,0;4.8892,-8.6907,0;14.5186,-17.5943,0;3.4848,1.0014,0;23.782,-20.7724,0;4.7747,-13.981,0;7.9655,-17.8306,0;3.1507,-13.3788,0;9.5894,-18.4328,0;6.2799,-4.9403,0;18.462,-16.9235,0;3.4412,-15.0863,0;9.299,-16.7253,0;6.4117,-3.5322,0;4.8718,-4.8085,0;19.87,-17.0553,0;18.3302,-18.3316,0;4.1938,-10.566,0;12.547,-17.9297,0;5.2368,-7.7531,0;15.5045,-17.4266,0;5.6418,-4.1704,0;19.1001,-17.6934,0;-.8653,-.5013,0;21.4983,-24.7682,0;.8707,2.5185,0;24.7877,-23.6226,0;4.8792,-1.213,0;2.8772,-2.8724,0;21.8647,-18.9914,0;19.8627,-20.6508,0;5.8402,-2.3707,0;3.8365,-4.0315,0;20.9054,-17.8323,0;18.9017,-19.4931,0;.8712,-.9993,0;21.3311,-22.9694,0;-.4338,1.2576,0;23.3067,-24.6705,0;2.2918,1.8961,0;2.9355,1.8942,0;24.4398,-22.1107,0;24.5574,-21.4779,0;3.9733,.077,0;3.6487,-.4782,0;22.9642,-20.1209,0;22.3585,-20.3369,0;2.2806,-.8867,0;21.7032,-21.6055,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;25.591,-20.9725,0;25.4236,-19.9866,0;26.0002,-20.3959,0;6.436,-15.2018,0;5.666,-15.8399,0;6.3042,-16.6098,0;7.0741,-15.9717,0;5.7978,-14.4318,0;5.0279,-15.07,0;6.9423,-17.3797,0;7.7123,-16.7416,0;3.9672,-12.615,0;3.0296,-12.2673,0;10.4914,-17.7722,0;10.6591,-18.758,0;5.4634,-5.7041,0;6.401,-6.0518,0;17.56,-17.5841,0;17.3923,-16.5983,0;3.3773,-11.3297,0;4.3149,-11.6774,0;11.645,-18.5903,0;11.4773,-17.6045,0;6.0533,-6.9894,0;5.1157,-6.6417,0;16.4065,-16.766,0;16.5742,-17.7518,0;5.0103,-9.8022,0;4.0727,-9.4545,0;13.4489,-17.2691,0;13.6166,-18.2549,0;4.4203,-8.5169,0;5.358,-8.8646,0;14.6025,-18.0872,0;14.4348,-17.1014,0;4.9485,-13.5122,0;7.7916,-18.2994,0;2.6578,-13.4626,0;9.4156,-18.9016,0;6.7728,-4.8565,0;18.6358,-16.4547,0;3.9768,.9121,0;23.7855,-20.2724,0;
Duplicates	CHEMBL5193809_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193809_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193809_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193809_s0_p7.sdf