CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198774_s0_p7 (2541708)

Formula C₄₃H₅₅Cl₄N₆O₉S₂

MW 1005.87

InChIKey GVXPHYRSXOCUEY-YQWRLDQKNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 119

Number_Heavy_Atoms 64

Number_Rings 6

Number_Bonds 124

Rotat_Bonds 24

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 15

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 4.71

logP 6.7422

PSA 222.61

MR 256.805

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.28784

PM7_Total_Energy_ev -11196.93678

PM7_Electronic_Energy_ev -133786.8894

PM7_Dipole_Debye 11.67904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.696

PM7_LUMO_Energy_ev -6.115

PM7_COSMO_Area_square_ang 884.96

PM7_COSMO_Volue_cubic_ang 1135.32

PM7_Electron_Affinity_ev 6.115

PM7_Ionization_Energy_ev 14.696

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -10.4055

PM7_Electronigativity_ev 10.4055

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 12.617926844190654

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

SMILES c1cc(cc(c1)S(=O)(=O)NCCOCCNC(=O)C(C([NH2+]CCOCCNS(=O)(=O)c2cccc(c2)C3c4cc(cc(c4C[NH+](C3)C)Cl)Cl)O)O)C5c6cc(cc(c6C[NH+](C5)C)Cl)Cl

Canonical_SMILES Clc1cc(Cl)c2c(c1)[C@@H](C[N@@H+](C2)C)c1cccc(c1)S(=O)(=O)NCCOCC[NH2+][C@H]([C@@H](C(=O)NCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1C[N@H+](C)Cc2c1cc(Cl)cc2Cl)O)O

InChI 1/C43H52Cl4N6O9S2/c1-52-23-35(33-19-29(44)21-39(46)37(33)25-52)27-5-3-7-31(17-27)63(57,58)50-11-15-61-13-9-48-42(55)41(54)43(56)49-10-14-62-16-12-51-64(59,60)32-8-4-6-28(18-32)36-24-53(2)26-38-34(36)20-30(45)22-40(38)47/h3-8,17-22,35-36,41-42,48,50-51,54-55H,9-16,23-26H2,1-2H3,(H,49,56)/p+3/fC43H55Cl4N6O9S2/h48-49,52-53H/q+3

InChI_3D 1S/C43H52Cl4N6O9S2/c1-52-23-35(33-19-29(44)21-39(46)37(33)25-52)27-5-3-7-31(17-27)63(57,58)50-11-15-61-13-9-48-42(55)41(54)43(56)49-10-14-62-16-12-51-64(59,60)32-8-4-6-28(18-32)36-24-53(2)26-38-34(36)20-30(45)22-40(38)47/h3-8,17-22,35-36,41-42,48,50-51,54-55H,9-16,23-26H2,1-2H3,(H,49,56)/p+3/t35-,36-,41-,42-/m0/s1

AuxInfo 1/1/N:33,32,2,1,4,3,6,5,35,34,37,36,39,38,41,40,8,7,10,9,12,11,29,28,27,26,14,13,22,21,20,19,16,15,31,30,18,17,24,23,42,43,25,62,61,64,63,47,46,49,48,45,44,55,56,50,53,54,51,52,58,57,60,59/E:(57,58)(59,60)/F:m/E:m/CRV:63.6,64.6/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NN+NNOOOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3d7;s4d8;d9;d10;s15;s16;d5s7;d6s8;s9d11;s10d12;s11d17;s12d18;;s17;s18;;;s13s15s28;s14s16s29;;;;;;;s34;s35;s36;s37;s25;s42;s26s28s32;s27s29s33;s25s34;s35s43;s36;s37;d25;;;;;s42;s43;s38s40;s39s41;s19s48d51d52;s20s49d53d54;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s46;s47;s48;s49;s55;s56;s44;s45;s47;/rC:4.0091,-3.5635,0;11.9816,15.3594,0;3.3743,-2.7908,0;10.996,15.1902,0;5.0003,-3.3964,0;12.6219,14.5845,0;4.7119,-1.6855,0;11.2845,13.4793,0;.8707,-.4993,0;8.042,12.4702,0;0,1.0089,0;6.3005,12.4753,0;3.7207,-1.8526,0;10.6442,14.2541,0;1.7371,0,0;8.0457,13.4701,0;1.7414,1.0089,0;7.1756,13.9809,0;5.3567,-2.4565,0;12.2766,13.6405,0;;7.1728,11.9683,0;.8707,1.5185,0;6.2974,13.4841,0;10.4093,3.6649,0;2.6125,1.5125,0;7.1779,14.987,0;3.4805,-.0073,0;8.9281,14.9738,0;2.6039,-.5053,0;8.9181,13.9656,0;3.8322,1.9391,0;6.9448,16.8346,0;9.0741,2.5615,0;11.8055,7.4133,0;7.678,-1.1869,0;13.2017,11.1617,0;8.7251,1.6244,0;12.1545,8.3504,0;8.027,-.2498,0;12.8526,10.2246,0;10.7583,4.602,0;11.1074,5.5391,0;3.4848,1.0014,0;8.0581,15.4844,0;9.4232,3.4986,0;11.4564,6.4762,0;7.3289,-2.124,0;13.5507,12.0989,0;11.0463,2.8941,0;6.5091,-3.2763,0;6.1766,-1.3042,0;13.6845,13.5067,0;12.1428,12.2327,0;11.6954,4.253,0;10.1703,5.8882,0;8.376,.6873,0;12.5036,9.2875,0;6.3428,-2.2903,0;12.9137,12.8697,0;-.8653,-.5013,0;7.1713,10.9683,0;.8707,2.5185,0;5.4329,13.9867,0;3.8339,-4.0318,0;12.1554,15.8282,0;2.8813,-2.8739,0;10.6774,15.5756,0;5.3177,-3.7827,0;13.1147,14.6691,0;4.885,-1.2164,0;11.1086,13.0112,0;.8712,-.9993,0;8.4745,12.2194,0;-.4338,1.2576,0;5.8675,12.2253,0;2.2918,1.8961,0;2.9355,1.8942,0;6.6851,14.9025,0;7.0102,15.4581,0;3.9733,.077,0;3.6487,-.4782,0;9.1029,15.4422,0;9.4197,14.8825,0;2.2806,-.8867,0;9.0854,13.4944,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;6.559,16.5165,0;7.3306,17.1527,0;6.6267,17.2203,0;9.5427,2.387,0;8.6056,2.7361,0;12.274,7.2388,0;11.3369,7.5879,0;7.2094,-1.0124,0;8.1465,-1.3614,0;12.7331,11.3363,0;13.6702,10.9872,0;8.2565,1.799,0;9.1937,1.4499,0;11.686,8.525,0;12.6231,8.1759,0;8.4956,-.4243,0;7.5584,-.0753,0;13.3212,10.0501,0;12.3841,10.3992,0;10.2898,4.7765,0;11.5759,5.3646,0;9.1047,3.8841,0;11.925,6.3017,0;7.6474,-2.5094,0;14.0438,12.182,0;11.7786,3.7599,0;9.7849,5.5697,0;3.9768,.9121,0;8.3825,15.8649,0;10.9879,6.6507,0;

Duplicates CHEMBL5198774_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198774_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198774_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198774_s0_p7.sdf

Formula	C₄₃H₅₅Cl₄N₆O₉S₂
MW	1005.87
InChIKey	GVXPHYRSXOCUEY-YQWRLDQKNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	119
Number_Heavy_Atoms	64
Number_Rings	6
Number_Bonds	124
Rotat_Bonds	24
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	15
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	4.71
logP	6.7422
PSA	222.61
MR	256.805
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.28784
PM7_Total_Energy_ev	-11196.93678
PM7_Electronic_Energy_ev	-133786.8894
PM7_Dipole_Debye	11.67904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.696
PM7_LUMO_Energy_ev	-6.115
PM7_COSMO_Area_square_ang	884.96
PM7_COSMO_Volue_cubic_ang	1135.32
PM7_Electron_Affinity_ev	6.115
PM7_Ionization_Energy_ev	14.696
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-10.4055
PM7_Electronigativity_ev	10.4055
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	12.617926844190654
OPENEYE_Name	2-[2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethyl-[(1~{S},2~{S})-3-[2-[2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethylamino]-1,2-dihydroxy-3-oxo-propyl]ammonium
SMILES	c1cc(cc(c1)S(=O)(=O)NCCOCCNC(=O)C(C([NH2+]CCOCCNS(=O)(=O)c2cccc(c2)C3c4cc(cc(c4C[NH+](C3)C)Cl)Cl)O)O)C5c6cc(cc(c6C[NH+](C5)C)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c2c(c1)[C@@H](C[N@@H+](C2)C)c1cccc(c1)S(=O)(=O)NCCOCC[NH2+][C@H]([C@@H](C(=O)NCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1C[N@H+](C)Cc2c1cc(Cl)cc2Cl)O)O
InChI	1/C43H52Cl4N6O9S2/c1-52-23-35(33-19-29(44)21-39(46)37(33)25-52)27-5-3-7-31(17-27)63(57,58)50-11-15-61-13-9-48-42(55)41(54)43(56)49-10-14-62-16-12-51-64(59,60)32-8-4-6-28(18-32)36-24-53(2)26-38-34(36)20-30(45)22-40(38)47/h3-8,17-22,35-36,41-42,48,50-51,54-55H,9-16,23-26H2,1-2H3,(H,49,56)/p+3/fC43H55Cl4N6O9S2/h48-49,52-53H/q+3
InChI_3D	1S/C43H52Cl4N6O9S2/c1-52-23-35(33-19-29(44)21-39(46)37(33)25-52)27-5-3-7-31(17-27)63(57,58)50-11-15-61-13-9-48-42(55)41(54)43(56)49-10-14-62-16-12-51-64(59,60)32-8-4-6-28(18-32)36-24-53(2)26-38-34(36)20-30(45)22-40(38)47/h3-8,17-22,35-36,41-42,48,50-51,54-55H,9-16,23-26H2,1-2H3,(H,49,56)/p+3/t35-,36-,41-,42-/m0/s1
AuxInfo	1/1/N:33,32,2,1,4,3,6,5,35,34,37,36,39,38,41,40,8,7,10,9,12,11,29,28,27,26,14,13,22,21,20,19,16,15,31,30,18,17,24,23,42,43,25,62,61,64,63,47,46,49,48,45,44,55,56,50,53,54,51,52,58,57,60,59/E:(57,58)(59,60)/F:m/E:m/CRV:63.6,64.6/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NN+NNOOOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3d7;s4d8;d9;d10;s15;s16;d5s7;d6s8;s9d11;s10d12;s11d17;s12d18;;s17;s18;;;s13s15s28;s14s16s29;;;;;;;s34;s35;s36;s37;s25;s42;s26s28s32;s27s29s33;s25s34;s35s43;s36;s37;d25;;;;;s42;s43;s38s40;s39s41;s19s48d51d52;s20s49d53d54;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s46;s47;s48;s49;s55;s56;s44;s45;s47;/rC:4.0091,-3.5635,0;11.9816,15.3594,0;3.3743,-2.7908,0;10.996,15.1902,0;5.0003,-3.3964,0;12.6219,14.5845,0;4.7119,-1.6855,0;11.2845,13.4793,0;.8707,-.4993,0;8.042,12.4702,0;0,1.0089,0;6.3005,12.4753,0;3.7207,-1.8526,0;10.6442,14.2541,0;1.7371,0,0;8.0457,13.4701,0;1.7414,1.0089,0;7.1756,13.9809,0;5.3567,-2.4565,0;12.2766,13.6405,0;;7.1728,11.9683,0;.8707,1.5185,0;6.2974,13.4841,0;10.4093,3.6649,0;2.6125,1.5125,0;7.1779,14.987,0;3.4805,-.0073,0;8.9281,14.9738,0;2.6039,-.5053,0;8.9181,13.9656,0;3.8322,1.9391,0;6.9448,16.8346,0;9.0741,2.5615,0;11.8055,7.4133,0;7.678,-1.1869,0;13.2017,11.1617,0;8.7251,1.6244,0;12.1545,8.3504,0;8.027,-.2498,0;12.8526,10.2246,0;10.7583,4.602,0;11.1074,5.5391,0;3.4848,1.0014,0;8.0581,15.4844,0;9.4232,3.4986,0;11.4564,6.4762,0;7.3289,-2.124,0;13.5507,12.0989,0;11.0463,2.8941,0;6.5091,-3.2763,0;6.1766,-1.3042,0;13.6845,13.5067,0;12.1428,12.2327,0;11.6954,4.253,0;10.1703,5.8882,0;8.376,.6873,0;12.5036,9.2875,0;6.3428,-2.2903,0;12.9137,12.8697,0;-.8653,-.5013,0;7.1713,10.9683,0;.8707,2.5185,0;5.4329,13.9867,0;3.8339,-4.0318,0;12.1554,15.8282,0;2.8813,-2.8739,0;10.6774,15.5756,0;5.3177,-3.7827,0;13.1147,14.6691,0;4.885,-1.2164,0;11.1086,13.0112,0;.8712,-.9993,0;8.4745,12.2194,0;-.4338,1.2576,0;5.8675,12.2253,0;2.2918,1.8961,0;2.9355,1.8942,0;6.6851,14.9025,0;7.0102,15.4581,0;3.9733,.077,0;3.6487,-.4782,0;9.1029,15.4422,0;9.4197,14.8825,0;2.2806,-.8867,0;9.0854,13.4944,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;6.559,16.5165,0;7.3306,17.1527,0;6.6267,17.2203,0;9.5427,2.387,0;8.6056,2.7361,0;12.274,7.2388,0;11.3369,7.5879,0;7.2094,-1.0124,0;8.1465,-1.3614,0;12.7331,11.3363,0;13.6702,10.9872,0;8.2565,1.799,0;9.1937,1.4499,0;11.686,8.525,0;12.6231,8.1759,0;8.4956,-.4243,0;7.5584,-.0753,0;13.3212,10.0501,0;12.3841,10.3992,0;10.2898,4.7765,0;11.5759,5.3646,0;9.1047,3.8841,0;11.925,6.3017,0;7.6474,-2.5094,0;14.0438,12.182,0;11.7786,3.7599,0;9.7849,5.5697,0;3.9768,.9121,0;8.3825,15.8649,0;10.9879,6.6507,0;
Duplicates	CHEMBL5198774_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198774_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198774_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198774_s0_p7.sdf