CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11761_p0 (9464)

Formula C₅₀H₆₆Cl₄N₈O₁₀S₂

MW 1145.05

InChIKey DNHPDWGIXIMXSA-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 -377.81263

PM7_Total_Energy_ev -12895.89306

PM7_Electronic_Energy_ev -195574.64176

PM7_Dipole_Debye 8.97799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 846.92

PM7_COSMO_Volue_cubic_ang 1348.85

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -4.722

PM7_Electronigativity_ev 4.722

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 2.7871605

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

SMILES c1cc(cc(c1)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)C3c4cc(cc(c4CN(C3)C)Cl)Cl)C5c6cc(cc(c6CN(C5)C)Cl)Cl

Canonical_SMILES O=C(NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c1cc(Cl)cc2Cl)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[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)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(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)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/t43-,44-/m0/s1

AuxInfo 1/1/N:33,34,35,36,1,2,3,4,5,6,37,38,39,40,41,42,43,44,45,46,47,48,49,50,7,8,9,10,11,12,29,30,27,28,13,14,21,22,19,20,15,16,31,32,17,18,23,24,25,26,71,72,73,74,53,54,55,56,57,58,51,52,59,60,61,62,63,64,65,66,67,68,69,70/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;d2;s1;s2;;;;;;;s3d7;s4d8;d9;d10;s15;s16;d5s7;d6s8;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:5.3483,-2.4535,0;13.2761,-30.991,0;4.7068,-1.6864,0;12.29,-31.1573,0;5.0002,-3.3965,0;13.6242,-30.048,0;3.3725,-2.7956,0;11.9966,-29.4471,0;.8707,-.4993,0;8.6028,-29.567,0;0,1.0089,0;6.961,-30.1476,0;3.7207,-1.8526,0;11.6485,-30.3901,0;1.7371,0,0;8.9369,-30.5095,0;1.7414,1.0089,0;8.2846,-31.2791,0;4.0105,-3.5724,0;12.9863,-29.2713,0;;7.6165,-29.3807,0;.8707,1.5185,0;7.2917,-31.1007,0;8.7249,-13.3076,0;8.2718,-19.5361,0;2.6125,1.5125,0;8.6195,-32.228,0;3.4805,-.0073,0;10.2669,-31.6368,0;2.6039,-.5053,0;9.9241,-30.6886,0;4.3535,1.4968,0;9.9531,-33.3473,0;8.6716,-15.9528,0;8.3252,-16.8909,0;9.0179,-15.0147,0;7.9789,-17.829,0;8.432,-11.6005,0;8.5648,-21.2432,0;3.9571,-6.2176,0;13.0397,-26.6261,0;7.7927,-10.8315,0;9.204,-22.0122,0;4.5964,-6.9866,0;12.4004,-25.8571,0;6.5142,-9.2935,0;10.4826,-23.5502,0;5.8749,-8.5245,0;11.1219,-24.3191,0;3.4848,1.0014,0;9.6147,-32.4063,0;9.3642,-14.0765,0;7.6326,-18.7671,0;9.0713,-12.3694,0;7.9255,-20.4742,0;3.3179,-5.4486,0;13.6789,-27.3951,0;7.7393,-13.4767,0;9.2574,-19.367,0;2.7261,-4.1641,0;4.6023,-4.8568,0;14.2707,-28.6795,0;12.3945,-27.9869,0;7.1535,-10.0625,0;9.8433,-22.7812,0;5.2357,-7.7555,0;11.7611,-25.0881,0;3.6642,-4.5105,0;13.3326,-28.3332,0;-.8653,-.5013,0;7.2845,-28.4374,0;.8707,2.5185,0;6.6419,-31.8608,0;5.841,-2.3682,0;13.5952,-31.376,0;4.8799,-1.2173,0;12.1168,-31.6263,0;5.3209,-3.7801,0;14.1173,-29.9649,0;2.8795,-2.8787,0;11.6759,-29.0636,0;.8712,-.9993,0;8.9281,-29.1873,0;-.4338,1.2576,0;6.4696,-30.0548,0;2.2918,1.8961,0;2.9355,1.8942,0;8.1265,-32.3111,0;8.617,-32.728,0;3.9733,.077,0;3.6487,-.4782,0;10.5867,-32.0211,0;10.7006,-31.3881,0;2.2806,-.8867,0;9.9262,-30.1886,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;9.4826,-33.5165,0;10.4236,-33.1781,0;10.1223,-33.8178,0;9.1406,-16.1259,0;8.2025,-15.7796,0;7.8562,-16.7177,0;8.7943,-17.0641,0;9.4869,-15.1878,0;8.5488,-14.8415,0;7.5098,-17.6558,0;8.448,-18.0022,0;8.0475,-11.9201,0;8.8165,-11.2808,0;8.9493,-20.9236,0;8.1803,-21.5628,0;4.3416,-5.8979,0;3.5726,-6.5372,0;12.6552,-26.9457,0;13.4241,-26.3065,0;8.1772,-10.5118,0;7.4082,-11.1511,0;8.8196,-22.3318,0;9.5885,-21.6926,0;4.2119,-7.3062,0;4.9809,-6.6669,0;12.7849,-25.5375,0;12.0159,-26.1767,0;6.1297,-9.6131,0;6.8987,-8.9739,0;10.8671,-23.2305,0;10.0981,-23.8698,0;6.2594,-8.2049,0;5.4904,-8.8442,0;10.7374,-24.6388,0;11.5063,-23.9995,0;9.857,-13.992,0;7.1398,-18.8517,0;9.5641,-12.2849,0;7.4327,-20.5588,0;2.8251,-5.5332,0;14.1717,-27.3105,0;

Duplicates DB11761_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11761_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11761_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11761_p0.sdf

Formula	C₅₀H₆₆Cl₄N₈O₁₀S₂
MW	1145.05
InChIKey	DNHPDWGIXIMXSA-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	-377.81263
PM7_Total_Energy_ev	-12895.89306
PM7_Electronic_Energy_ev	-195574.64176
PM7_Dipole_Debye	8.97799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	846.92
PM7_COSMO_Volue_cubic_ang	1348.85
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-4.722
PM7_Electronigativity_ev	4.722
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	2.7871605
OPENEYE_Name	1-[2-[2-[2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-3,4-dihydro-1~{H}-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-3,4-dihydro-1~{H}-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
SMILES	c1cc(cc(c1)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)C3c4cc(cc(c4CN(C3)C)Cl)Cl)C5c6cc(cc(c6CN(C5)C)Cl)Cl
Canonical_SMILES	O=C(NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c1cc(Cl)cc2Cl)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[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)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(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)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/t43-,44-/m0/s1
AuxInfo	1/1/N:33,34,35,36,1,2,3,4,5,6,37,38,39,40,41,42,43,44,45,46,47,48,49,50,7,8,9,10,11,12,29,30,27,28,13,14,21,22,19,20,15,16,31,32,17,18,23,24,25,26,71,72,73,74,53,54,55,56,57,58,51,52,59,60,61,62,63,64,65,66,67,68,69,70/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;d2;s1;s2;;;;;;;s3d7;s4d8;d9;d10;s15;s16;d5s7;d6s8;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:5.3483,-2.4535,0;13.2761,-30.991,0;4.7068,-1.6864,0;12.29,-31.1573,0;5.0002,-3.3965,0;13.6242,-30.048,0;3.3725,-2.7956,0;11.9966,-29.4471,0;.8707,-.4993,0;8.6028,-29.567,0;0,1.0089,0;6.961,-30.1476,0;3.7207,-1.8526,0;11.6485,-30.3901,0;1.7371,0,0;8.9369,-30.5095,0;1.7414,1.0089,0;8.2846,-31.2791,0;4.0105,-3.5724,0;12.9863,-29.2713,0;;7.6165,-29.3807,0;.8707,1.5185,0;7.2917,-31.1007,0;8.7249,-13.3076,0;8.2718,-19.5361,0;2.6125,1.5125,0;8.6195,-32.228,0;3.4805,-.0073,0;10.2669,-31.6368,0;2.6039,-.5053,0;9.9241,-30.6886,0;4.3535,1.4968,0;9.9531,-33.3473,0;8.6716,-15.9528,0;8.3252,-16.8909,0;9.0179,-15.0147,0;7.9789,-17.829,0;8.432,-11.6005,0;8.5648,-21.2432,0;3.9571,-6.2176,0;13.0397,-26.6261,0;7.7927,-10.8315,0;9.204,-22.0122,0;4.5964,-6.9866,0;12.4004,-25.8571,0;6.5142,-9.2935,0;10.4826,-23.5502,0;5.8749,-8.5245,0;11.1219,-24.3191,0;3.4848,1.0014,0;9.6147,-32.4063,0;9.3642,-14.0765,0;7.6326,-18.7671,0;9.0713,-12.3694,0;7.9255,-20.4742,0;3.3179,-5.4486,0;13.6789,-27.3951,0;7.7393,-13.4767,0;9.2574,-19.367,0;2.7261,-4.1641,0;4.6023,-4.8568,0;14.2707,-28.6795,0;12.3945,-27.9869,0;7.1535,-10.0625,0;9.8433,-22.7812,0;5.2357,-7.7555,0;11.7611,-25.0881,0;3.6642,-4.5105,0;13.3326,-28.3332,0;-.8653,-.5013,0;7.2845,-28.4374,0;.8707,2.5185,0;6.6419,-31.8608,0;5.841,-2.3682,0;13.5952,-31.376,0;4.8799,-1.2173,0;12.1168,-31.6263,0;5.3209,-3.7801,0;14.1173,-29.9649,0;2.8795,-2.8787,0;11.6759,-29.0636,0;.8712,-.9993,0;8.9281,-29.1873,0;-.4338,1.2576,0;6.4696,-30.0548,0;2.2918,1.8961,0;2.9355,1.8942,0;8.1265,-32.3111,0;8.617,-32.728,0;3.9733,.077,0;3.6487,-.4782,0;10.5867,-32.0211,0;10.7006,-31.3881,0;2.2806,-.8867,0;9.9262,-30.1886,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;9.4826,-33.5165,0;10.4236,-33.1781,0;10.1223,-33.8178,0;9.1406,-16.1259,0;8.2025,-15.7796,0;7.8562,-16.7177,0;8.7943,-17.0641,0;9.4869,-15.1878,0;8.5488,-14.8415,0;7.5098,-17.6558,0;8.448,-18.0022,0;8.0475,-11.9201,0;8.8165,-11.2808,0;8.9493,-20.9236,0;8.1803,-21.5628,0;4.3416,-5.8979,0;3.5726,-6.5372,0;12.6552,-26.9457,0;13.4241,-26.3065,0;8.1772,-10.5118,0;7.4082,-11.1511,0;8.8196,-22.3318,0;9.5885,-21.6926,0;4.2119,-7.3062,0;4.9809,-6.6669,0;12.7849,-25.5375,0;12.0159,-26.1767,0;6.1297,-9.6131,0;6.8987,-8.9739,0;10.8671,-23.2305,0;10.0981,-23.8698,0;6.2594,-8.2049,0;5.4904,-8.8442,0;10.7374,-24.6388,0;11.5063,-23.9995,0;9.857,-13.992,0;7.1398,-18.8517,0;9.5641,-12.2849,0;7.4327,-20.5588,0;2.8251,-5.5332,0;14.1717,-27.3105,0;
Duplicates	DB11761_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11761_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11761_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11761_p0.sdf