CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193809_s0_p0 (2536358)

Formula C₅₀H₆₆Cl₄N₈O₁₀S₂

MW 1145.05

InChIKey KHUQLCGKBYSOOQ-PDAONQMHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 140

Number_Heavy_Atoms 74

Number_Rings 6

Number_Bonds 145

Rotat_Bonds 33

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 18

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 18

Lipinski_Violations 4

XLogP3 0

XLogP 5.36

logP 10.5394

PSA 234.76

MR 293.698

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.44066

PM7_Total_Energy_ev -12895.53864

PM7_Electronic_Energy_ev -200497.62959

PM7_Dipole_Debye 7.50488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 831.73

PM7_COSMO_Volue_cubic_ang 1375.38

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 2.777644348894349

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

SMILES c1cc(ccc1C2c3cc(cc(c3CN(C2)C)Cl)Cl)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c4ccc(cc4)C5c6cc(cc(c6CN(C5)C)Cl)Cl

Canonical_SMILES O=C(NCCOCCOCCNS(=O)(=O)c1ccc(cc1)[C@H]1CN(C)Cc2c1cc(Cl)cc2Cl)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(cc1)[C@H]1CN(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)/f/h55-58H

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)/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:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.706,-1.6821,0;3.3702,-2.7893,0;5.3671,-32.3401,0;6.7029,-31.2329,0;5.3475,-2.456,0;4.0117,-3.5632,0;4.7256,-31.5662,0;6.0614,-30.459,0;.8707,-.4993,0;9.2024,-33.5229,0;0,1.0089,0;10.0731,-35.0311,0;3.7207,-1.8526,0;6.3524,-32.1696,0;1.7371,0,0;8.336,-34.0222,0;1.7414,1.0089,0;8.3317,-35.0311,0;5.0036,-3.4005,0;5.0695,-30.6217,0;;10.0731,-34.0222,0;.8707,1.5185,0;9.2024,-35.5407,0;3.7889,-14.1487,0;6.2842,-19.8735,0;2.6125,1.5125,0;7.4606,-35.5347,0;3.4805,-.0073,0;6.5926,-34.0149,0;2.6039,-.5053,0;7.4692,-33.5169,0;4.3535,1.4968,0;5.7196,-35.519,0;4.7175,-16.6261,0;5.3556,-17.3961,0;4.0793,-15.8562,0;5.9938,-18.166,0;3.4984,-12.4412,0;6.5747,-21.581,0;5.9322,-5.8779,0;4.1409,-28.1443,0;3.8461,-11.5036,0;6.227,-22.5186,0;5.5845,-6.8155,0;4.4886,-27.2067,0;4.5415,-9.6284,0;5.5316,-24.3938,0;4.8892,-8.6907,0;5.1839,-25.3315,0;3.4848,1.0014,0;6.5883,-35.0236,0;3.4412,-15.0863,0;6.6319,-18.9359,0;3.1507,-13.3788,0;6.9224,-20.6434,0;6.2799,-4.9403,0;3.7932,-29.0819,0;4.7747,-13.981,0;5.2984,-20.0412,0;6.4117,-3.5322,0;4.8718,-4.8085,0;3.6614,-30.49,0;5.2013,-29.2137,0;4.1938,-10.566,0;5.8793,-23.4562,0;5.2368,-7.7531,0;4.8363,-26.2691,0;5.6418,-4.1704,0;4.4313,-29.8518,0;-.8653,-.5013,0;10.9384,-33.5209,0;.8707,2.5185,0;9.2024,-36.5407,0;4.8792,-1.213,0;2.8772,-2.8724,0;5.1939,-32.8092,0;7.1959,-31.1498,0;5.8402,-2.3707,0;3.8365,-4.0315,0;4.2329,-31.6515,0;6.2366,-29.9907,0;.8712,-.9993,0;9.2019,-33.0229,0;-.4338,1.2576,0;10.5069,-35.2798,0;2.2918,1.8961,0;2.9355,1.8942,0;7.7813,-35.9183,0;7.1376,-35.9164,0;3.9733,.077,0;3.6487,-.4782,0;6.0998,-34.0992,0;6.4244,-33.544,0;2.2806,-.8867,0;7.7925,-33.1355,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;5.9673,-35.9533,0;5.4719,-35.0846,0;5.2853,-35.7667,0;4.3325,-16.9452,0;5.1024,-16.3071,0;5.7406,-17.077,0;4.9707,-17.7151,0;3.6944,-16.1753,0;4.4643,-15.5372,0;6.3787,-17.8469,0;5.6088,-18.485,0;3.9672,-12.615,0;3.0296,-12.2673,0;6.1059,-21.4072,0;7.0435,-21.7549,0;5.4634,-5.7041,0;6.401,-6.0518,0;4.6097,-28.3181,0;3.6721,-27.9704,0;3.3773,-11.3297,0;4.3149,-11.6774,0;6.6958,-22.6925,0;5.7582,-22.3448,0;6.0533,-6.9894,0;5.1157,-6.6417,0;4.0198,-27.0328,0;4.9574,-27.3805,0;5.0103,-9.8022,0;4.0727,-9.4545,0;5.0628,-24.22,0;6.0004,-24.5677,0;4.4203,-8.5169,0;5.358,-8.8646,0;5.6528,-25.5053,0;4.7151,-25.1576,0;2.9483,-15.1702,0;7.1248,-18.852,0;2.6578,-13.4626,0;7.4153,-20.5595,0;6.7728,-4.8565,0;3.3003,-29.1657,0;

Duplicates CHEMBL5193809_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193809_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193809_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193809_s0_p0.sdf

Formula	C₅₀H₆₆Cl₄N₈O₁₀S₂
MW	1145.05
InChIKey	KHUQLCGKBYSOOQ-PDAONQMHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	140
Number_Heavy_Atoms	74
Number_Rings	6
Number_Bonds	145
Rotat_Bonds	33
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	18
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	18
Lipinski_Violations	4
XLogP3	0
XLogP	5.36
logP	10.5394
PSA	234.76
MR	293.698
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.44066
PM7_Total_Energy_ev	-12895.53864
PM7_Electronic_Energy_ev	-200497.62959
PM7_Dipole_Debye	7.50488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	831.73
PM7_COSMO_Volue_cubic_ang	1375.38
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	2.777644348894349
OPENEYE_Name	1-[2-[2-[2-[[4-[(2~{R},4~{R})-6,8-dichloro-2-methyl-3,4-dihydro-1~{H}-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[(2~{R},4~{R})-6,8-dichloro-2-methyl-3,4-dihydro-1~{H}-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
SMILES	c1cc(ccc1C2c3cc(cc(c3CN(C2)C)Cl)Cl)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c4ccc(cc4)C5c6cc(cc(c6CN(C5)C)Cl)Cl
Canonical_SMILES	O=C(NCCOCCOCCNS(=O)(=O)c1ccc(cc1)[C@H]1CN(C)Cc2c1cc(Cl)cc2Cl)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(cc1)[C@H]1CN(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)/f/h55-58H
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)/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:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.706,-1.6821,0;3.3702,-2.7893,0;5.3671,-32.3401,0;6.7029,-31.2329,0;5.3475,-2.456,0;4.0117,-3.5632,0;4.7256,-31.5662,0;6.0614,-30.459,0;.8707,-.4993,0;9.2024,-33.5229,0;0,1.0089,0;10.0731,-35.0311,0;3.7207,-1.8526,0;6.3524,-32.1696,0;1.7371,0,0;8.336,-34.0222,0;1.7414,1.0089,0;8.3317,-35.0311,0;5.0036,-3.4005,0;5.0695,-30.6217,0;;10.0731,-34.0222,0;.8707,1.5185,0;9.2024,-35.5407,0;3.7889,-14.1487,0;6.2842,-19.8735,0;2.6125,1.5125,0;7.4606,-35.5347,0;3.4805,-.0073,0;6.5926,-34.0149,0;2.6039,-.5053,0;7.4692,-33.5169,0;4.3535,1.4968,0;5.7196,-35.519,0;4.7175,-16.6261,0;5.3556,-17.3961,0;4.0793,-15.8562,0;5.9938,-18.166,0;3.4984,-12.4412,0;6.5747,-21.581,0;5.9322,-5.8779,0;4.1409,-28.1443,0;3.8461,-11.5036,0;6.227,-22.5186,0;5.5845,-6.8155,0;4.4886,-27.2067,0;4.5415,-9.6284,0;5.5316,-24.3938,0;4.8892,-8.6907,0;5.1839,-25.3315,0;3.4848,1.0014,0;6.5883,-35.0236,0;3.4412,-15.0863,0;6.6319,-18.9359,0;3.1507,-13.3788,0;6.9224,-20.6434,0;6.2799,-4.9403,0;3.7932,-29.0819,0;4.7747,-13.981,0;5.2984,-20.0412,0;6.4117,-3.5322,0;4.8718,-4.8085,0;3.6614,-30.49,0;5.2013,-29.2137,0;4.1938,-10.566,0;5.8793,-23.4562,0;5.2368,-7.7531,0;4.8363,-26.2691,0;5.6418,-4.1704,0;4.4313,-29.8518,0;-.8653,-.5013,0;10.9384,-33.5209,0;.8707,2.5185,0;9.2024,-36.5407,0;4.8792,-1.213,0;2.8772,-2.8724,0;5.1939,-32.8092,0;7.1959,-31.1498,0;5.8402,-2.3707,0;3.8365,-4.0315,0;4.2329,-31.6515,0;6.2366,-29.9907,0;.8712,-.9993,0;9.2019,-33.0229,0;-.4338,1.2576,0;10.5069,-35.2798,0;2.2918,1.8961,0;2.9355,1.8942,0;7.7813,-35.9183,0;7.1376,-35.9164,0;3.9733,.077,0;3.6487,-.4782,0;6.0998,-34.0992,0;6.4244,-33.544,0;2.2806,-.8867,0;7.7925,-33.1355,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;5.9673,-35.9533,0;5.4719,-35.0846,0;5.2853,-35.7667,0;4.3325,-16.9452,0;5.1024,-16.3071,0;5.7406,-17.077,0;4.9707,-17.7151,0;3.6944,-16.1753,0;4.4643,-15.5372,0;6.3787,-17.8469,0;5.6088,-18.485,0;3.9672,-12.615,0;3.0296,-12.2673,0;6.1059,-21.4072,0;7.0435,-21.7549,0;5.4634,-5.7041,0;6.401,-6.0518,0;4.6097,-28.3181,0;3.6721,-27.9704,0;3.3773,-11.3297,0;4.3149,-11.6774,0;6.6958,-22.6925,0;5.7582,-22.3448,0;6.0533,-6.9894,0;5.1157,-6.6417,0;4.0198,-27.0328,0;4.9574,-27.3805,0;5.0103,-9.8022,0;4.0727,-9.4545,0;5.0628,-24.22,0;6.0004,-24.5677,0;4.4203,-8.5169,0;5.358,-8.8646,0;5.6528,-25.5053,0;4.7151,-25.1576,0;2.9483,-15.1702,0;7.1248,-18.852,0;2.6578,-13.4626,0;7.4153,-20.5595,0;6.7728,-4.8565,0;3.3003,-29.1657,0;
Duplicates	CHEMBL5193809_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193809_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193809_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193809_s0_p0.sdf