CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195952_p0 (2538701)

Formula C₅₇H₅₉F₂N₁₁O₉S₂

MW 1144.28

InChIKey ACMMTSCGBPIHNT-YRILIJBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 140

Number_Heavy_Atoms 81

Number_Rings 9

Number_Bonds 148

Rotat_Bonds 27

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 20

HB_Donor 5

HB_Acceptor 12

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP 7.59

logP 10.3866

PSA 301.86

MR 302.558

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.79604

PM7_Total_Energy_ev -13786.58503

PM7_Electronic_Energy_ev -207589.55649

PM7_Dipole_Debye 11.80605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -1.462

PM7_COSMO_Area_square_ang 849.06

PM7_COSMO_Volue_cubic_ang 1370.29

PM7_Electron_Affinity_ev 1.462

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -5.314

PM7_Electronigativity_ev 5.314

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 3.6654460020768433

OPENEYE_Name (2~{R},4~{S})-1-[(2~{S})-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1ccc(c(c1)c2nnc(o2)c3cnc4n3cc(cc4)c5cc(c(nc5)OC)NS(=O)(=O)c6ccc(cc6F)F)C(=O)NCCCCCCC(=O)NC(C(=O)N7CC(CC7C(=O)NCc8ccc(cc8)c9c(ncs9)C)O)C(C)(C)C

Canonical_SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(cc1F)F)c1ccc2n(c1)c(cn2)c1nnc(o1)c1ccccc1C(=O)NCCCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O

InChI 1/C57H59F2N11O9S2/c1-33-49(80-32-64-33)35-17-15-34(16-18-35)27-62-52(74)44-26-39(71)31-70(44)56(75)50(57(2,3)4)65-48(72)14-8-6-7-11-23-60-51(73)40-12-9-10-13-41(40)53-66-67-55(79-53)45-29-61-47-22-19-36(30-69(45)47)37-24-43(54(78-5)63-28-37)68-81(76,77)46-21-20-38(58)25-42(46)59/h9-10,12-13,15-22,24-25,28-30,32,39,44,50,68,71H,6-8,11,14,23,26-27,31H2,1-5H3,(H,60,73)(H,62,74)(H,65,72)/f/h60,62,65H

InChI_3D 1S/C57H59F2N11O9S2/c1-33-49(80-32-64-33)35-17-15-34(16-18-35)27-62-52(74)44-26-39(71)31-70(44)56(75)50(57(2,3)4)65-48(72)14-8-6-7-11-23-60-51(73)40-12-9-10-13-41(40)53-66-67-55(79-53)45-29-61-47-22-19-36(30-69(45)47)37-24-43(54(78-5)63-28-37)68-81(76,77)46-21-20-38(58)25-42(46)59/h9-10,12-13,15-22,24-25,28-30,32,39,44,50,68,71H,6-8,11,14,23,26-27,31H2,1-5H3,(H,60,73)(H,62,74)(H,65,72)/t39-,44+,50+/m0/s1

AuxInfo 1/1/N:44,45,46,47,48,52,53,51,2,1,54,6,3,50,7,8,4,5,33,9,10,32,55,11,12,40,49,13,14,34,41,15,27,20,16,35,18,22,43,19,17,23,21,42,25,24,31,39,26,56,36,37,29,28,30,38,57,78,79,66,59,67,58,60,68,61,62,65,63,64,76,72,69,70,71,73,74,77,75,80,81/E:(2,3,4)(15,16)(17,18)(76,77)/F:m/E:m/CRV:81.6/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;;;;;;s4d5;d3;d11s13;d6s17;s7d8;s11;s9d12;s12;s10d23;d14;s16;d26;d21;s17;s25;;s31;d32;;s18s33d34;s19;;;;;;s37s40;s40s41;s27;;;;;s20;s39;s50;s51;s52;s53;s54;s38;s45s46s47s56;d13s28;s14d31;d15s27;d29;d30s61;s25s31s34;s38s41s42;s21;s36s55;s37s49;s39s56;d36;d37;d38;d39;;;s29s30;s43;s28s48;s22;s23;s15s26;s24s65d73d74;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s32;s33;s34;s40;s40;s41;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s65;s66;s67;s68;s76;/rC:1.4055,5.9988,0;2.0717,6.7447,0;1.7129,5.0472,0;17.9081,7.337,0;18.4459,8.9865,0;3.0552,6.5368,0;16.9524,7.6486,0;17.4903,9.2981,0;-4.96,-2.906,0;-4.9658,-1.9008,0;-1.7328,1.002,0;-3.225,-2.8959,0;-.8719,2.5085,0;3.2858,.5022,0;20.9104,6.7447,0;18.65,8.0075,0;2.6963,4.8393,0;-.8675,1.5033,0;3.3725,5.583,0;16.7387,8.6307,0;-2.6025,1.4957,0;-4.0896,-3.3984,0;-3.2308,-1.8907,0;-4.1013,-1.388,0;2.6938,1.3168,0;19.6008,7.6975,0;20.4086,8.2869,0;-2.6068,2.5009,0;3.0036,3.8876,0;3.0029,2.2678,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;4.3508,5.3762,0;14.0933,8.5823,0;10.766,8.4825,0;10.3247,7.0426,0;12.839,10.0371,0;11.2263,10.2092,0;12.4296,9.1248,0;12.0951,10.7075,0;20.4079,9.2869,0;7.8309,9.103,0;9.0161,9.8745,0;8.6024,7.9178,0;-3.4838,3.9945,0;15.7879,8.9407,0;10.1179,6.0643,0;9.911,5.0859,0;8.9327,5.2927,0;7.9543,5.4996,0;6.9759,5.7064,0;5.9975,5.9132,0;9.7876,8.6893,0;8.8093,8.8962,0;-1.7416,3.0124,0;2.6938,-.3126,0;21.2184,7.6978,0;3.9552,3.5754,0;3.9548,2.5739,0;1.736,1.0058,0;11.4343,9.2264,0;-4.1129,.6119,0;5.0192,6.1201,0;14.8372,9.2507,0;9.5808,7.711,0;4.6609,4.4255,0;14.3003,7.604,0;11.0761,7.5318,0;11.2754,7.3527,0;-5.1071,-.3939,0;-3.1071,-.3823,0;2.4124,3.0754,0;11.0693,12.1254,0;-3.4765,2.9946,0;-4.0838,-4.3984,0;-2.3662,-1.3882,0;19.906,6.745,0;-4.1071,-.3881,0;.9163,6.1022,0;1.916,7.2198,0;1.3782,4.6757,0;18.0123,6.8479,0;18.8183,9.3201,0;3.3882,6.9097,0;16.5815,7.3133,0;17.3883,9.7876,0;-5.3911,-3.1591,0;-5.401,-1.6546,0;-1.7306,.502,0;-2.7909,-3.144,0;-.4392,2.7591,0;3.7858,.5022,0;21.2046,6.3404,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;13.1335,10.4412,0;13.2715,9.7861,0;10.7505,10.0554,0;11.0239,10.6664,0;12.3261,8.6356,0;12.4671,11.0416,0;20.9079,9.2873,0;19.9079,9.2866,0;20.4076,9.7869,0;7.7275,8.6138,0;7.9343,9.5922,0;7.3417,9.2064,0;8.5269,9.978,0;9.5053,9.7711,0;9.1195,10.3637,0;9.0916,7.8144,0;8.1133,8.0212,0;8.499,7.4286,0;-2.9838,3.9982,0;-3.9838,3.9909,0;-3.4875,4.4945,0;15.9429,9.4161,0;15.6329,8.4653,0;10.6071,5.9609,0;9.6287,6.1677,0;9.8076,4.5967,0;10.4002,4.9825,0;8.8292,4.8035,0;9.0361,5.7819,0;7.8509,5.0104,0;8.0577,5.9887,0;6.8725,5.2172,0;7.0793,6.1956,0;5.8941,5.424,0;6.1009,6.4024,0;9.8911,9.1785,0;-4.5474,.8594,0;4.8641,6.5954,0;14.7337,9.7399,0;9.1055,7.5559,0;11.2736,12.5817,0;

Duplicates CHEMBL5195952_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195952_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195952_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195952_p0.sdf

Formula	C₅₇H₅₉F₂N₁₁O₉S₂
MW	1144.28
InChIKey	ACMMTSCGBPIHNT-YRILIJBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	140
Number_Heavy_Atoms	81
Number_Rings	9
Number_Bonds	148
Rotat_Bonds	27
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	20
HB_Donor	5
HB_Acceptor	12
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	7.59
logP	10.3866
PSA	301.86
MR	302.558
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.79604
PM7_Total_Energy_ev	-13786.58503
PM7_Electronic_Energy_ev	-207589.55649
PM7_Dipole_Debye	11.80605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-1.462
PM7_COSMO_Area_square_ang	849.06
PM7_COSMO_Volue_cubic_ang	1370.29
PM7_Electron_Affinity_ev	1.462
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-5.314
PM7_Electronigativity_ev	5.314
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	3.6654460020768433
OPENEYE_Name	(2~{R},4~{S})-1-[(2~{S})-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(c(c1)c2nnc(o2)c3cnc4n3cc(cc4)c5cc(c(nc5)OC)NS(=O)(=O)c6ccc(cc6F)F)C(=O)NCCCCCCC(=O)NC(C(=O)N7CC(CC7C(=O)NCc8ccc(cc8)c9c(ncs9)C)O)C(C)(C)C
Canonical_SMILES	COc1ncc(cc1NS(=O)(=O)c1ccc(cc1F)F)c1ccc2n(c1)c(cn2)c1nnc(o1)c1ccccc1C(=O)NCCCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O
InChI	1/C57H59F2N11O9S2/c1-33-49(80-32-64-33)35-17-15-34(16-18-35)27-62-52(74)44-26-39(71)31-70(44)56(75)50(57(2,3)4)65-48(72)14-8-6-7-11-23-60-51(73)40-12-9-10-13-41(40)53-66-67-55(79-53)45-29-61-47-22-19-36(30-69(45)47)37-24-43(54(78-5)63-28-37)68-81(76,77)46-21-20-38(58)25-42(46)59/h9-10,12-13,15-22,24-25,28-30,32,39,44,50,68,71H,6-8,11,14,23,26-27,31H2,1-5H3,(H,60,73)(H,62,74)(H,65,72)/f/h60,62,65H
InChI_3D	1S/C57H59F2N11O9S2/c1-33-49(80-32-64-33)35-17-15-34(16-18-35)27-62-52(74)44-26-39(71)31-70(44)56(75)50(57(2,3)4)65-48(72)14-8-6-7-11-23-60-51(73)40-12-9-10-13-41(40)53-66-67-55(79-53)45-29-61-47-22-19-36(30-69(45)47)37-24-43(54(78-5)63-28-37)68-81(76,77)46-21-20-38(58)25-42(46)59/h9-10,12-13,15-22,24-25,28-30,32,39,44,50,68,71H,6-8,11,14,23,26-27,31H2,1-5H3,(H,60,73)(H,62,74)(H,65,72)/t39-,44+,50+/m0/s1
AuxInfo	1/1/N:44,45,46,47,48,52,53,51,2,1,54,6,3,50,7,8,4,5,33,9,10,32,55,11,12,40,49,13,14,34,41,15,27,20,16,35,18,22,43,19,17,23,21,42,25,24,31,39,26,56,36,37,29,28,30,38,57,78,79,66,59,67,58,60,68,61,62,65,63,64,76,72,69,70,71,73,74,77,75,80,81/E:(2,3,4)(15,16)(17,18)(76,77)/F:m/E:m/CRV:81.6/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;;;;;;s4d5;d3;d11s13;d6s17;s7d8;s11;s9d12;s12;s10d23;d14;s16;d26;d21;s17;s25;;s31;d32;;s18s33d34;s19;;;;;;s37s40;s40s41;s27;;;;;s20;s39;s50;s51;s52;s53;s54;s38;s45s46s47s56;d13s28;s14d31;d15s27;d29;d30s61;s25s31s34;s38s41s42;s21;s36s55;s37s49;s39s56;d36;d37;d38;d39;;;s29s30;s43;s28s48;s22;s23;s15s26;s24s65d73d74;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s32;s33;s34;s40;s40;s41;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s65;s66;s67;s68;s76;/rC:1.4055,5.9988,0;2.0717,6.7447,0;1.7129,5.0472,0;17.9081,7.337,0;18.4459,8.9865,0;3.0552,6.5368,0;16.9524,7.6486,0;17.4903,9.2981,0;-4.96,-2.906,0;-4.9658,-1.9008,0;-1.7328,1.002,0;-3.225,-2.8959,0;-.8719,2.5085,0;3.2858,.5022,0;20.9104,6.7447,0;18.65,8.0075,0;2.6963,4.8393,0;-.8675,1.5033,0;3.3725,5.583,0;16.7387,8.6307,0;-2.6025,1.4957,0;-4.0896,-3.3984,0;-3.2308,-1.8907,0;-4.1013,-1.388,0;2.6938,1.3168,0;19.6008,7.6975,0;20.4086,8.2869,0;-2.6068,2.5009,0;3.0036,3.8876,0;3.0029,2.2678,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;4.3508,5.3762,0;14.0933,8.5823,0;10.766,8.4825,0;10.3247,7.0426,0;12.839,10.0371,0;11.2263,10.2092,0;12.4296,9.1248,0;12.0951,10.7075,0;20.4079,9.2869,0;7.8309,9.103,0;9.0161,9.8745,0;8.6024,7.9178,0;-3.4838,3.9945,0;15.7879,8.9407,0;10.1179,6.0643,0;9.911,5.0859,0;8.9327,5.2927,0;7.9543,5.4996,0;6.9759,5.7064,0;5.9975,5.9132,0;9.7876,8.6893,0;8.8093,8.8962,0;-1.7416,3.0124,0;2.6938,-.3126,0;21.2184,7.6978,0;3.9552,3.5754,0;3.9548,2.5739,0;1.736,1.0058,0;11.4343,9.2264,0;-4.1129,.6119,0;5.0192,6.1201,0;14.8372,9.2507,0;9.5808,7.711,0;4.6609,4.4255,0;14.3003,7.604,0;11.0761,7.5318,0;11.2754,7.3527,0;-5.1071,-.3939,0;-3.1071,-.3823,0;2.4124,3.0754,0;11.0693,12.1254,0;-3.4765,2.9946,0;-4.0838,-4.3984,0;-2.3662,-1.3882,0;19.906,6.745,0;-4.1071,-.3881,0;.9163,6.1022,0;1.916,7.2198,0;1.3782,4.6757,0;18.0123,6.8479,0;18.8183,9.3201,0;3.3882,6.9097,0;16.5815,7.3133,0;17.3883,9.7876,0;-5.3911,-3.1591,0;-5.401,-1.6546,0;-1.7306,.502,0;-2.7909,-3.144,0;-.4392,2.7591,0;3.7858,.5022,0;21.2046,6.3404,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;13.1335,10.4412,0;13.2715,9.7861,0;10.7505,10.0554,0;11.0239,10.6664,0;12.3261,8.6356,0;12.4671,11.0416,0;20.9079,9.2873,0;19.9079,9.2866,0;20.4076,9.7869,0;7.7275,8.6138,0;7.9343,9.5922,0;7.3417,9.2064,0;8.5269,9.978,0;9.5053,9.7711,0;9.1195,10.3637,0;9.0916,7.8144,0;8.1133,8.0212,0;8.499,7.4286,0;-2.9838,3.9982,0;-3.9838,3.9909,0;-3.4875,4.4945,0;15.9429,9.4161,0;15.6329,8.4653,0;10.6071,5.9609,0;9.6287,6.1677,0;9.8076,4.5967,0;10.4002,4.9825,0;8.8292,4.8035,0;9.0361,5.7819,0;7.8509,5.0104,0;8.0577,5.9887,0;6.8725,5.2172,0;7.0793,6.1956,0;5.8941,5.424,0;6.1009,6.4024,0;9.8911,9.1785,0;-4.5474,.8594,0;4.8641,6.5954,0;14.7337,9.7399,0;9.1055,7.5559,0;11.2736,12.5817,0;
Duplicates	CHEMBL5195952_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195952_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195952_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195952_p0.sdf