CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185356_s0_p7 (2527137)

Formula C₅₂H₇₀Cl₄N₆O₁₃S₂

MW 1193.09

InChIKey OPWVGEUBXJEABG-VPYSOMQANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 147

Number_Heavy_Atoms 77

Number_Rings 6

Number_Bonds 152

Rotat_Bonds 36

Unbranched_Chain 13

Chiral_Centers 2

ONatoms 19

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 4.33

logP 9.0896

PSA 240.79

MR 302.111

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.93382

PM7_Total_Energy_ev -13693.53678

PM7_Electronic_Energy_ev -213654.15194

PM7_Dipole_Debye 32.80979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.493

PM7_LUMO_Energy_ev -5.504

PM7_COSMO_Area_square_ang 878.56

PM7_COSMO_Volue_cubic_ang 1409.96

PM7_Electron_Affinity_ev 5.504

PM7_Ionization_Energy_ev 12.493

PM7_Energy_Gap_ev 6.989

PM7_Global_Hardness_ev 3.4945

PM7_Global_Softness_ev 0.28616397195593074

PM7_Chemical_Potential_ev -8.9985

PM7_Electronigativity_ev 8.9985

PM7_Back_Donation_Energy_ev -0.873625

PM7_Electrophilicity_ev 11.585777972528259

OPENEYE_Name ~{N}-[2-[2-[2-[2-[[3-[(2~{R},4~{R})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-ethoxy]acetamide

SMILES c1cc(cc(c1)S(=O)(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)C3c4cc(cc(c4C[NH+](C3)C)Cl)Cl)C5c6cc(cc(c6C[NH+](C5)C)Cl)Cl

Canonical_SMILES O=C(COCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@H]1C[N@@H+](C)Cc2c1cc(Cl)cc2Cl)NCCOCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1C[N@H+](C)Cc2c1cc(Cl)cc2Cl

InChI 1/C52H68Cl4N6O13S2/c1-61-31-45(43-27-39(53)29-49(55)47(43)33-61)37-5-3-7-41(25-37)76(65,66)59-11-15-71-19-23-73-21-17-69-13-9-57-51(63)35-75-36-52(64)58-10-14-70-18-22-74-24-20-72-16-12-60-77(67,68)42-8-4-6-38(26-42)46-32-62(2)34-48-44(46)28-40(54)30-50(48)56/h3-8,25-30,45-46,59-60H,9-24,31-36H2,1-2H3,(H,57,63)(H,58,64)/p+2/fC52H70Cl4N6O13S2/h57-58,61-62H/q+2

InChI_3D 1S/C52H68Cl4N6O13S2/c1-61-31-45(43-27-39(53)29-49(55)47(43)33-61)37-5-3-7-41(25-37)76(65,66)59-11-15-71-19-23-73-21-17-69-13-9-57-51(63)35-75-36-52(64)58-10-14-70-18-22-74-24-20-72-16-12-60-77(67,68)42-8-4-6-38(26-42)46-32-62(2)34-48-44(46)28-40(54)30-50(48)56/h3-8,25-30,45-46,59-60H,9-24,31-36H2,1-2H3,(H,57,63)(H,58,64)/p+2/t45-,46+

AuxInfo 1/1/N:33,34,1,2,3,4,5,6,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,7,8,9,10,11,12,29,30,27,28,35,36,13,14,21,22,19,20,15,16,31,32,17,18,23,24,25,26,74,75,76,77,55,56,57,58,53,54,59,60,61,62,63,64,66,67,68,69,70,71,65,72,73/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)(76,77)/gE:(1,2)/F:m/E:m/CRV:76.6,77.6/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3d7;s4d8;d9;d10;s15;s16;d5s7;d6s8;s9d11;s10d12;s11d17;s12d18;;;s17;s18;;;s13s15s29;s14s16s30;;;s25;s26;;;;;s37;s38;s39;s40;;;;;s45;s46;s47;s48;s27s29s33;s28s30s34;s25s37;s26s38;s39;s40;d25;d26;;;;;s35s36;s41s45;s42s46;s43s47;s44s48;s49s51;s50s52;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;s51;s51;s52;s52;s55;s56;s57;s58;s53;s54;/rC:4.0091,-3.5635,0;22.3942,25.887,0;3.3743,-2.7908,0;23.029,25.1143,0;5.0003,-3.3964,0;21.403,25.7199,0;4.7119,-1.6855,0;21.6915,24.009,0;.8707,-.4993,0;23.4838,21.1246,0;0,1.0089,0;24.8042,19.9892,0;3.7207,-1.8526,0;22.6827,24.1761,0;1.7371,0,0;24.1351,21.8833,0;1.7414,1.0089,0;25.1273,21.7003,0;5.3567,-2.4565,0;21.0466,24.78,0;;23.8129,20.1764,0;.8707,1.5185,0;25.4665,20.7502,0;12.5036,9.2875,0;13.8998,13.036,0;2.6125,1.5125,0;25.7838,22.4629,0;3.4805,-.0073,0;24.4514,23.5978,0;2.6039,-.5053,0;23.7994,22.8288,0;3.8322,1.9391,0;27.1687,23.7077,0;12.8526,10.2246,0;13.5507,12.0989,0;11.1684,8.1842,0;15.2349,14.1393,0;7.678,-1.1869,0;18.7254,23.5104,0;10.8194,7.2471,0;15.5839,15.0764,0;8.027,-.2498,0;18.3763,22.5733,0;10.1213,5.3729,0;16.282,16.9506,0;8.7251,1.6244,0;17.6782,20.6991,0;9.7722,4.4357,0;16.6311,17.8878,0;9.0741,2.5615,0;17.3292,19.762,0;3.4848,1.0014,0;25.4434,23.4149,0;11.5175,9.1213,0;14.8858,13.2022,0;7.3289,-2.124,0;19.0744,24.4475,0;13.1406,8.5167,0;13.2627,13.8068,0;6.5091,-3.2763,0;6.1766,-1.3042,0;19.8942,25.5998,0;20.2268,23.6277,0;13.2017,11.1617,0;10.4703,6.31,0;15.933,16.0135,0;8.376,.6873,0;18.0273,21.6362,0;9.4232,3.4986,0;16.9801,18.8249,0;6.3428,-2.2903,0;20.0605,24.6138,0;-.8653,-.5013,0;23.1598,19.4191,0;.8707,2.5185,0;26.4492,20.5647,0;3.8339,-4.0318,0;22.5694,26.3553,0;2.8813,-2.8739,0;23.522,25.1974,0;5.3177,-3.7827,0;21.0856,26.1062,0;4.885,-1.2164,0;21.5183,23.5399,0;.8712,-.9993,0;22.9925,21.2179,0;-.4338,1.2576,0;24.9682,19.5168,0;2.2918,1.8961,0;2.9355,1.8942,0;26.1012,22.0766,0;26.2188,22.7094,0;3.9733,.077,0;3.6487,-.4782,0;24.6257,24.0664,0;24.0199,23.8504,0;2.2806,-.8867,0;23.3647,22.5818,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;27.2524,23.2148,0;27.085,24.2007,0;27.6617,23.7914,0;13.3212,10.0501,0;12.3841,10.3992,0;13.0822,12.2734,0;14.0193,11.9243,0;11.637,8.0096,0;10.6999,8.3587,0;14.7663,14.3139,0;15.7034,13.9648,0;7.2094,-1.0124,0;8.1465,-1.3614,0;19.1939,23.3359,0;18.2568,23.6849,0;10.3508,7.4216,0;11.2879,7.0725,0;16.0525,14.9019,0;15.1154,15.251,0;8.4956,-.4243,0;7.5584,-.0753,0;17.9078,22.7478,0;18.8449,22.3988,0;10.5898,5.1983,0;9.6527,5.5474,0;15.8135,17.1252,0;16.7506,16.7761,0;8.2565,1.799,0;9.1937,1.4499,0;18.1468,20.5245,0;17.2097,20.8736,0;9.3037,4.6103,0;10.2408,4.2612,0;17.0996,17.7132,0;16.1625,18.0623,0;9.5427,2.387,0;8.6056,2.7361,0;16.8606,19.9365,0;17.7977,19.5874,0;11.199,9.5067,0;15.2044,12.8168,0;7.6474,-2.5094,0;18.7559,24.8329,0;3.9768,.9121,0;25.447,23.9149,0;

Duplicates CHEMBL5185356_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185356_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185356_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185356_s0_p7.sdf

Formula	C₅₂H₇₀Cl₄N₆O₁₃S₂
MW	1193.09
InChIKey	OPWVGEUBXJEABG-VPYSOMQANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	147
Number_Heavy_Atoms	77
Number_Rings	6
Number_Bonds	152
Rotat_Bonds	36
Unbranched_Chain	13
Chiral_Centers	2
ONatoms	19
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	4.33
logP	9.0896
PSA	240.79
MR	302.111
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.93382
PM7_Total_Energy_ev	-13693.53678
PM7_Electronic_Energy_ev	-213654.15194
PM7_Dipole_Debye	32.80979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.493
PM7_LUMO_Energy_ev	-5.504
PM7_COSMO_Area_square_ang	878.56
PM7_COSMO_Volue_cubic_ang	1409.96
PM7_Electron_Affinity_ev	5.504
PM7_Ionization_Energy_ev	12.493
PM7_Energy_Gap_ev	6.989
PM7_Global_Hardness_ev	3.4945
PM7_Global_Softness_ev	0.28616397195593074
PM7_Chemical_Potential_ev	-8.9985
PM7_Electronigativity_ev	8.9985
PM7_Back_Donation_Energy_ev	-0.873625
PM7_Electrophilicity_ev	11.585777972528259
OPENEYE_Name	~{N}-[2-[2-[2-[2-[[3-[(2~{R},4~{R})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-ethoxy]acetamide
SMILES	c1cc(cc(c1)S(=O)(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)C3c4cc(cc(c4C[NH+](C3)C)Cl)Cl)C5c6cc(cc(c6C[NH+](C5)C)Cl)Cl
Canonical_SMILES	O=C(COCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@H]1C[N@@H+](C)Cc2c1cc(Cl)cc2Cl)NCCOCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1C[N@H+](C)Cc2c1cc(Cl)cc2Cl
InChI	1/C52H68Cl4N6O13S2/c1-61-31-45(43-27-39(53)29-49(55)47(43)33-61)37-5-3-7-41(25-37)76(65,66)59-11-15-71-19-23-73-21-17-69-13-9-57-51(63)35-75-36-52(64)58-10-14-70-18-22-74-24-20-72-16-12-60-77(67,68)42-8-4-6-38(26-42)46-32-62(2)34-48-44(46)28-40(54)30-50(48)56/h3-8,25-30,45-46,59-60H,9-24,31-36H2,1-2H3,(H,57,63)(H,58,64)/p+2/fC52H70Cl4N6O13S2/h57-58,61-62H/q+2
InChI_3D	1S/C52H68Cl4N6O13S2/c1-61-31-45(43-27-39(53)29-49(55)47(43)33-61)37-5-3-7-41(25-37)76(65,66)59-11-15-71-19-23-73-21-17-69-13-9-57-51(63)35-75-36-52(64)58-10-14-70-18-22-74-24-20-72-16-12-60-77(67,68)42-8-4-6-38(26-42)46-32-62(2)34-48-44(46)28-40(54)30-50(48)56/h3-8,25-30,45-46,59-60H,9-24,31-36H2,1-2H3,(H,57,63)(H,58,64)/p+2/t45-,46+
AuxInfo	1/1/N:33,34,1,2,3,4,5,6,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,7,8,9,10,11,12,29,30,27,28,35,36,13,14,21,22,19,20,15,16,31,32,17,18,23,24,25,26,74,75,76,77,55,56,57,58,53,54,59,60,61,62,63,64,66,67,68,69,70,71,65,72,73/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)(76,77)/gE:(1,2)/F:m/E:m/CRV:76.6,77.6/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3d7;s4d8;d9;d10;s15;s16;d5s7;d6s8;s9d11;s10d12;s11d17;s12d18;;;s17;s18;;;s13s15s29;s14s16s30;;;s25;s26;;;;;s37;s38;s39;s40;;;;;s45;s46;s47;s48;s27s29s33;s28s30s34;s25s37;s26s38;s39;s40;d25;d26;;;;;s35s36;s41s45;s42s46;s43s47;s44s48;s49s51;s50s52;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;s51;s51;s52;s52;s55;s56;s57;s58;s53;s54;/rC:4.0091,-3.5635,0;22.3942,25.887,0;3.3743,-2.7908,0;23.029,25.1143,0;5.0003,-3.3964,0;21.403,25.7199,0;4.7119,-1.6855,0;21.6915,24.009,0;.8707,-.4993,0;23.4838,21.1246,0;0,1.0089,0;24.8042,19.9892,0;3.7207,-1.8526,0;22.6827,24.1761,0;1.7371,0,0;24.1351,21.8833,0;1.7414,1.0089,0;25.1273,21.7003,0;5.3567,-2.4565,0;21.0466,24.78,0;;23.8129,20.1764,0;.8707,1.5185,0;25.4665,20.7502,0;12.5036,9.2875,0;13.8998,13.036,0;2.6125,1.5125,0;25.7838,22.4629,0;3.4805,-.0073,0;24.4514,23.5978,0;2.6039,-.5053,0;23.7994,22.8288,0;3.8322,1.9391,0;27.1687,23.7077,0;12.8526,10.2246,0;13.5507,12.0989,0;11.1684,8.1842,0;15.2349,14.1393,0;7.678,-1.1869,0;18.7254,23.5104,0;10.8194,7.2471,0;15.5839,15.0764,0;8.027,-.2498,0;18.3763,22.5733,0;10.1213,5.3729,0;16.282,16.9506,0;8.7251,1.6244,0;17.6782,20.6991,0;9.7722,4.4357,0;16.6311,17.8878,0;9.0741,2.5615,0;17.3292,19.762,0;3.4848,1.0014,0;25.4434,23.4149,0;11.5175,9.1213,0;14.8858,13.2022,0;7.3289,-2.124,0;19.0744,24.4475,0;13.1406,8.5167,0;13.2627,13.8068,0;6.5091,-3.2763,0;6.1766,-1.3042,0;19.8942,25.5998,0;20.2268,23.6277,0;13.2017,11.1617,0;10.4703,6.31,0;15.933,16.0135,0;8.376,.6873,0;18.0273,21.6362,0;9.4232,3.4986,0;16.9801,18.8249,0;6.3428,-2.2903,0;20.0605,24.6138,0;-.8653,-.5013,0;23.1598,19.4191,0;.8707,2.5185,0;26.4492,20.5647,0;3.8339,-4.0318,0;22.5694,26.3553,0;2.8813,-2.8739,0;23.522,25.1974,0;5.3177,-3.7827,0;21.0856,26.1062,0;4.885,-1.2164,0;21.5183,23.5399,0;.8712,-.9993,0;22.9925,21.2179,0;-.4338,1.2576,0;24.9682,19.5168,0;2.2918,1.8961,0;2.9355,1.8942,0;26.1012,22.0766,0;26.2188,22.7094,0;3.9733,.077,0;3.6487,-.4782,0;24.6257,24.0664,0;24.0199,23.8504,0;2.2806,-.8867,0;23.3647,22.5818,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;27.2524,23.2148,0;27.085,24.2007,0;27.6617,23.7914,0;13.3212,10.0501,0;12.3841,10.3992,0;13.0822,12.2734,0;14.0193,11.9243,0;11.637,8.0096,0;10.6999,8.3587,0;14.7663,14.3139,0;15.7034,13.9648,0;7.2094,-1.0124,0;8.1465,-1.3614,0;19.1939,23.3359,0;18.2568,23.6849,0;10.3508,7.4216,0;11.2879,7.0725,0;16.0525,14.9019,0;15.1154,15.251,0;8.4956,-.4243,0;7.5584,-.0753,0;17.9078,22.7478,0;18.8449,22.3988,0;10.5898,5.1983,0;9.6527,5.5474,0;15.8135,17.1252,0;16.7506,16.7761,0;8.2565,1.799,0;9.1937,1.4499,0;18.1468,20.5245,0;17.2097,20.8736,0;9.3037,4.6103,0;10.2408,4.2612,0;17.0996,17.7132,0;16.1625,18.0623,0;9.5427,2.387,0;8.6056,2.7361,0;16.8606,19.9365,0;17.7977,19.5874,0;11.199,9.5067,0;15.2044,12.8168,0;7.6474,-2.5094,0;18.7559,24.8329,0;3.9768,.9121,0;25.447,23.9149,0;
Duplicates	CHEMBL5185356_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185356_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185356_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185356_s0_p7.sdf