CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193832_s0_p7 (2536384)

Formula C₃₉H₄₇Cl₄N₆O₇S₂

MW 917.77

InChIKey LZXKISAMAIKCHU-AQQOCZCKNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 105

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 110

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 5.22

logP 6.709

PSA 204.15

MR 235.407

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 292.85928

PM7_Total_Energy_ev -10007.18645

PM7_Electronic_Energy_ev -112508.98088

PM7_Dipole_Debye 11.7253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.604

PM7_LUMO_Energy_ev -6.527

PM7_COSMO_Area_square_ang 817.18

PM7_COSMO_Volue_cubic_ang 1015.63

PM7_Electron_Affinity_ev 6.527

PM7_Ionization_Energy_ev 14.604

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -10.5655

PM7_Electronigativity_ev 10.5655

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 13.820699548099542

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

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

Canonical_SMILES C[N@H+]1C[C@@H](c2cccc(c2)S(=O)(=O)NCCNC(=O)[C@H]([C@@H]([NH2+]CCNS(=O)(=O)c2cccc(c2)[C@@H]2C[N@H+](C)Cc3c2cc(Cl)cc3Cl)O)O)c2c(C1)c(Cl)cc(c2)Cl

InChI 1/C39H44Cl4N6O7S2/c1-48-19-31(29-15-25(40)17-35(42)33(29)21-48)23-5-3-7-27(13-23)57(53,54)46-11-9-44-38(51)37(50)39(52)45-10-12-47-58(55,56)28-8-4-6-24(14-28)32-20-49(2)22-34-30(32)16-26(41)18-36(34)43/h3-8,13-18,31-32,37-38,44,46-47,50-51H,9-12,19-22H2,1-2H3,(H,45,52)/p+3/fC39H47Cl4N6O7S2/h44-45,48-49H/q+3

InChI_3D 1S/C39H44Cl4N6O7S2/c1-48-19-31(29-15-25(40)17-35(42)33(29)21-48)23-5-3-7-27(13-23)57(53,54)46-11-9-44-38(51)37(50)39(52)45-10-12-47-58(55,56)28-8-4-6-24(14-28)32-20-49(2)22-34-30(32)16-26(41)18-36(34)43/h3-8,13-18,31-32,37-38,44,46-47,50-51H,9-12,19-22H2,1-2H3,(H,45,52)/p+3/t31-,32-,37-,38-/m0/s1

AuxInfo 1/1/N:33,32,2,1,4,3,6,5,35,34,37,36,8,7,10,9,12,11,29,28,27,26,14,13,22,21,20,19,16,15,31,30,18,17,24,23,38,39,25,56,55,58,57,43,42,45,44,41,40,51,52,46,49,50,47,48,54,53/E:(53,54)(55,56)/F:m/E:m/CRV:57.6,58.6/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NN+NNOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3d7;s4d8;d9;d10;s15;s16;d5s7;d6s8;s9d11;s10d12;s11d17;s12d18;;s17;s18;;;s13s15s28;s14s16s29;;;;;s34;s35;s25;s38;s26s28s32;s27s29s33;s25s34;s35s39;s36;s37;d25;;;;;s38;s39;s19s44d47d48;s20s45d49d50;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;s39;s42;s43;s44;s45;s51;s52;s40;s41;s43;/rC:4.0091,-3.5635,0;9.8873,9.7367,0;3.3743,-2.7908,0;8.9017,9.5676,0;5.0003,-3.3964,0;10.5276,8.9619,0;4.7119,-1.6855,0;9.1902,7.8566,0;.8707,-.4993,0;5.509,9.4723,0;0,1.0089,0;3.8638,8.9012,0;3.7207,-1.8526,0;8.5499,8.6315,0;1.7371,0,0;5.8377,8.5279,0;1.7414,1.0089,0;5.1809,7.762,0;5.3567,-2.4565,0;10.1824,8.0179,0;;4.5239,9.6643,0;.8707,1.5185,0;4.189,7.9462,0;9.3621,.8536,0;2.6125,1.5125,0;5.5103,6.8113,0;3.4805,-.0073,0;7.161,7.3929,0;2.6039,-.5053,0;6.8238,8.343,0;3.8322,1.9391,0;5.8906,4.9883,0;8.027,-.2498,0;10.7583,4.602,0;7.678,-1.1869,0;11.1074,5.5391,0;9.7112,1.7907,0;10.0602,2.7278,0;3.4848,1.0014,0;6.5044,6.6272,0;8.376,.6873,0;10.4093,3.6649,0;7.3289,-2.124,0;11.4564,6.4762,0;9.9992,.0828,0;6.5091,-3.2763,0;6.1766,-1.3042,0;11.5902,7.8841,0;10.0486,6.61,0;10.6483,1.4417,0;9.1231,3.0769,0;6.3428,-2.2903,0;10.8194,7.2471,0;-.8653,-.5013,0;4.1973,10.6095,0;.8707,2.5185,0;3.5348,7.1899,0;3.8339,-4.0318,0;10.0611,10.2055,0;2.8813,-2.8739,0;8.5831,9.953,0;5.3177,-3.7827,0;11.0204,9.0465,0;4.885,-1.2164,0;9.0143,7.3886,0;.8712,-.9993,0;5.8365,9.8501,0;-.4338,1.2576,0;3.3731,8.9969,0;2.2918,1.8961,0;2.9355,1.8942,0;5.0168,6.731,0;5.5049,6.3113,0;3.9733,.077,0;3.6487,-.4782,0;7.4787,7.0067,0;7.5963,7.639,0;2.2806,-.8867,0;6.8288,8.843,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;5.4224,5.1637,0;6.3589,4.813,0;5.7153,4.5201,0;8.4956,-.4243,0;7.5584,-.0753,0;11.2269,4.4275,0;10.2898,4.7765,0;7.2094,-1.0124,0;8.1465,-1.3614,0;10.6388,5.7136,0;11.5759,5.3646,0;9.2426,1.9652,0;10.5288,2.5533,0;8.0575,1.0727,0;10.8778,3.4904,0;7.6474,-2.5094,0;11.9495,6.5594,0;10.7314,.9486,0;8.7377,2.7583,0;3.9768,.9121,0;6.9349,6.3728,0;9.9407,3.8394,0;

Duplicates CHEMBL5193832_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193832_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193832_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193832_s0_p7.sdf

Formula	C₃₉H₄₇Cl₄N₆O₇S₂
MW	917.77
InChIKey	LZXKISAMAIKCHU-AQQOCZCKNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	105
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	110
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	5.22
logP	6.709
PSA	204.15
MR	235.407
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	292.85928
PM7_Total_Energy_ev	-10007.18645
PM7_Electronic_Energy_ev	-112508.98088
PM7_Dipole_Debye	11.7253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.604
PM7_LUMO_Energy_ev	-6.527
PM7_COSMO_Area_square_ang	817.18
PM7_COSMO_Volue_cubic_ang	1015.63
PM7_Electron_Affinity_ev	6.527
PM7_Ionization_Energy_ev	14.604
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-10.5655
PM7_Electronigativity_ev	10.5655
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	13.820699548099542
OPENEYE_Name	2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethyl-[(1~{S},2~{S})-3-[2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethylamino]-1,2-dihydroxy-3-oxo-propyl]ammonium
SMILES	c1cc(cc(c1)S(=O)(=O)NCCNC(=O)C(C([NH2+]CCNS(=O)(=O)c2cccc(c2)C3c4cc(cc(c4C[NH+](C3)C)Cl)Cl)O)O)C5c6cc(cc(c6C[NH+](C5)C)Cl)Cl
Canonical_SMILES	C[N@H+]1C[C@@H](c2cccc(c2)S(=O)(=O)NCCNC(=O)[C@H]([C@@H]([NH2+]CCNS(=O)(=O)c2cccc(c2)[C@@H]2C[N@H+](C)Cc3c2cc(Cl)cc3Cl)O)O)c2c(C1)c(Cl)cc(c2)Cl
InChI	1/C39H44Cl4N6O7S2/c1-48-19-31(29-15-25(40)17-35(42)33(29)21-48)23-5-3-7-27(13-23)57(53,54)46-11-9-44-38(51)37(50)39(52)45-10-12-47-58(55,56)28-8-4-6-24(14-28)32-20-49(2)22-34-30(32)16-26(41)18-36(34)43/h3-8,13-18,31-32,37-38,44,46-47,50-51H,9-12,19-22H2,1-2H3,(H,45,52)/p+3/fC39H47Cl4N6O7S2/h44-45,48-49H/q+3
InChI_3D	1S/C39H44Cl4N6O7S2/c1-48-19-31(29-15-25(40)17-35(42)33(29)21-48)23-5-3-7-27(13-23)57(53,54)46-11-9-44-38(51)37(50)39(52)45-10-12-47-58(55,56)28-8-4-6-24(14-28)32-20-49(2)22-34-30(32)16-26(41)18-36(34)43/h3-8,13-18,31-32,37-38,44,46-47,50-51H,9-12,19-22H2,1-2H3,(H,45,52)/p+3/t31-,32-,37-,38-/m0/s1
AuxInfo	1/1/N:33,32,2,1,4,3,6,5,35,34,37,36,8,7,10,9,12,11,29,28,27,26,14,13,22,21,20,19,16,15,31,30,18,17,24,23,38,39,25,56,55,58,57,43,42,45,44,41,40,51,52,46,49,50,47,48,54,53/E:(53,54)(55,56)/F:m/E:m/CRV:57.6,58.6/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NN+NNOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3d7;s4d8;d9;d10;s15;s16;d5s7;d6s8;s9d11;s10d12;s11d17;s12d18;;s17;s18;;;s13s15s28;s14s16s29;;;;;s34;s35;s25;s38;s26s28s32;s27s29s33;s25s34;s35s39;s36;s37;d25;;;;;s38;s39;s19s44d47d48;s20s45d49d50;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;s39;s42;s43;s44;s45;s51;s52;s40;s41;s43;/rC:4.0091,-3.5635,0;9.8873,9.7367,0;3.3743,-2.7908,0;8.9017,9.5676,0;5.0003,-3.3964,0;10.5276,8.9619,0;4.7119,-1.6855,0;9.1902,7.8566,0;.8707,-.4993,0;5.509,9.4723,0;0,1.0089,0;3.8638,8.9012,0;3.7207,-1.8526,0;8.5499,8.6315,0;1.7371,0,0;5.8377,8.5279,0;1.7414,1.0089,0;5.1809,7.762,0;5.3567,-2.4565,0;10.1824,8.0179,0;;4.5239,9.6643,0;.8707,1.5185,0;4.189,7.9462,0;9.3621,.8536,0;2.6125,1.5125,0;5.5103,6.8113,0;3.4805,-.0073,0;7.161,7.3929,0;2.6039,-.5053,0;6.8238,8.343,0;3.8322,1.9391,0;5.8906,4.9883,0;8.027,-.2498,0;10.7583,4.602,0;7.678,-1.1869,0;11.1074,5.5391,0;9.7112,1.7907,0;10.0602,2.7278,0;3.4848,1.0014,0;6.5044,6.6272,0;8.376,.6873,0;10.4093,3.6649,0;7.3289,-2.124,0;11.4564,6.4762,0;9.9992,.0828,0;6.5091,-3.2763,0;6.1766,-1.3042,0;11.5902,7.8841,0;10.0486,6.61,0;10.6483,1.4417,0;9.1231,3.0769,0;6.3428,-2.2903,0;10.8194,7.2471,0;-.8653,-.5013,0;4.1973,10.6095,0;.8707,2.5185,0;3.5348,7.1899,0;3.8339,-4.0318,0;10.0611,10.2055,0;2.8813,-2.8739,0;8.5831,9.953,0;5.3177,-3.7827,0;11.0204,9.0465,0;4.885,-1.2164,0;9.0143,7.3886,0;.8712,-.9993,0;5.8365,9.8501,0;-.4338,1.2576,0;3.3731,8.9969,0;2.2918,1.8961,0;2.9355,1.8942,0;5.0168,6.731,0;5.5049,6.3113,0;3.9733,.077,0;3.6487,-.4782,0;7.4787,7.0067,0;7.5963,7.639,0;2.2806,-.8867,0;6.8288,8.843,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;5.4224,5.1637,0;6.3589,4.813,0;5.7153,4.5201,0;8.4956,-.4243,0;7.5584,-.0753,0;11.2269,4.4275,0;10.2898,4.7765,0;7.2094,-1.0124,0;8.1465,-1.3614,0;10.6388,5.7136,0;11.5759,5.3646,0;9.2426,1.9652,0;10.5288,2.5533,0;8.0575,1.0727,0;10.8778,3.4904,0;7.6474,-2.5094,0;11.9495,6.5594,0;10.7314,.9486,0;8.7377,2.7583,0;3.9768,.9121,0;6.9349,6.3728,0;9.9407,3.8394,0;
Duplicates	CHEMBL5193832_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193832_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193832_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193832_s0_p7.sdf