CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196107 (2538863)

Formula C₅₇H₆₈F₂N₈O₁₁S₂

MW 1143.33

InChIKey KSVUJYZOJXEOJT-JCTDMHIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 148

Number_Heavy_Atoms 80

Number_Rings 7

Number_Bonds 154

Rotat_Bonds 34

Unbranched_Chain 14

Chiral_Centers 3

ONatoms 19

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 19

Lipinski_Violations 4

XLogP3 0

XLogP 5.97

logP 9.3461

PSA 296.96

MR 303.572

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.85591

PM7_Total_Energy_ev -13941.45698

PM7_Electronic_Energy_ev -212085.88036

PM7_Dipole_Debye 10.62385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 891.46

PM7_COSMO_Volue_cubic_ang 1421.88

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -5.1915

PM7_Electronigativity_ev 5.1915

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 3.304926088289393

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[5-[2-[2-[2-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]pentanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1c2cc3c(c[nH]c3nc2)C(=O)c4c(ccc(c4F)NS(=O)(=O)CCC)F)C(=O)NCCOCCOCCOCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C

Canonical_SMILES CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(cn2)c1ccc(cc1)C(=O)NCCOCCOCCOCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O)F

InChI 1/C57H68F2N8O11S2/c1-6-27-80(74,75)66-45-19-18-44(58)48(49(45)59)50(70)43-32-62-53-42(43)28-40(31-61-53)37-14-16-39(17-15-37)54(71)60-20-22-77-24-26-78-25-23-76-21-8-7-9-47(69)65-52(57(3,4)5)56(73)67-33-41(68)29-46(67)55(72)63-30-36-10-12-38(13-11-36)51-35(2)64-34-79-51/h10-19,28,31-32,34,41,46,52,66,68H,6-9,20-27,29-30,33H2,1-5H3,(H,60,71)(H,61,62)(H,63,72)(H,65,69)/f/h60,62-63,65H

InChI_3D 1S/C57H68F2N8O11S2/c1-6-27-80(74,75)66-45-19-18-44(58)48(49(45)59)50(70)43-32-62-53-42(43)28-40(31-61-53)37-14-16-39(17-15-37)54(71)60-20-22-77-24-26-78-25-23-76-21-8-7-9-47(69)65-52(57(3,4)5)56(73)67-33-41(68)29-46(67)55(72)63-30-36-10-12-38(13-11-36)51-35(2)64-34-79-51/h10-19,28,31-32,34,41,46,52,66,68H,6-9,20-27,29-30,33H2,1-5H3,(H,60,71)(H,61,62)(H,63,72)(H,65,69)/t41-,46+,52-/m1/s1

AuxInfo 1/1/N:39,38,40,41,42,45,46,47,44,7,8,3,4,1,2,5,6,10,9,48,49,50,51,52,53,54,55,11,34,43,12,13,35,14,27,22,16,17,19,18,37,15,20,24,23,36,33,21,25,29,26,56,28,30,31,32,57,77,78,63,58,60,64,59,65,62,61,73,70,66,67,68,69,71,72,74,75,76,79,80/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)(74,75)/F:m/E:m/CRV:80.6/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;;;;d11;s1d2;s3d4;s11d12s16;s5d6;d13s15;;s7d8;s9;s10d21;s21d23;s17;d26;s15;s20s21;s19;;;;;;s31s34;s34s35;s27;;;;;s22;s33;s39;s44;s46;;s47;s48;;;s51;s52;s45;s32;s40s41s42s56;s12d28;d14s27;s13s28;s32s35s36;s23;s30s48;s31s43;s33s56;d29;d30;d31;d32;d33;;;s37;s49s51;s50s52;s53s54;s24;s25;s14s26;s55s62d71d72;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s34;s34;s35;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s60;s62;s63;s64;s65;s73;/rC:-.8675,2.5033,0;-1.7306,.9982,0;-13.5762,18.2725,0;-14.9807,19.2912,0;-1.7395,3.0034,0;-2.6026,1.4983,0;-14.1664,17.4588,0;-15.5709,18.4775,0;6.176,3.5971,0;5.8614,2.6478,0;.868,1.5137,0;;3.2858,.5022,0;-12.09,20.9475,0;1.736,1.0058,0;-.8675,1.5033,0;-13.9863,19.1846,0;0,1.0058,0;-2.6115,2.5034,0;2.6938,1.3168,0;4.2128,3.189,0;-15.1668,17.5572,0;5.5056,4.3461,0;4.8832,2.44,0;4.5206,4.1459,0;-13.3992,19.994,0;-13.7118,20.9439,0;1.736,-.0013,0;3.2346,2.9811,0;-3.4789,3.0009,0;-15.9336,15.025,0;-16.8611,11.828,0;-15.6265,10.9656,0;-17.7034,14.2784,0;-18.3628,12.7966,0;-16.9611,13.6084,0;-18.57,13.7765,0;-14.6637,21.2506,0;6.4293,9.1474,0;-18.3535,9.2256,0;-18.7235,10.5905,0;-16.9886,9.5956,0;-15.7539,16.7477,0;-14.759,10.4681,0;6.6314,8.168,0;-13.8916,9.9706,0;-13.0241,9.4731,0;-4.3493,4.4984,0;-12.1566,8.9756,0;-5.2168,4.9958,0;-10.4217,7.9807,0;-6.9517,5.9908,0;-9.5542,7.4832,0;-7.8192,6.4883,0;6.8335,7.1887,0;-17.3586,10.9605,0;-17.856,10.093,0;.868,-.4979,0;-12.9024,21.5335,0;2.6938,-.3126,0;-17.3636,12.6926,0;6.0563,6.0072,0;-3.4818,4.0009,0;-16.3411,15.9382,0;-16.4911,10.463,0;2.5655,3.7243,0;-4.3435,2.4984,0;-14.939,14.9213,0;-15.8611,11.8309,0;-15.6294,11.9656,0;7.2377,5.2299,0;8.015,6.4114,0;-20.2345,13.2361,0;-11.2891,8.4782,0;-6.0843,5.4933,0;-8.6867,6.9857,0;4.5727,1.4894,0;3.8537,4.891,0;-12.3989,19.9918,0;7.0356,6.2093,0;-.4348,2.7539,0;-1.7284,.4982,0;-13.0789,18.2213,0;-15.1837,19.7481,0;-1.7395,3.5034,0;-3.0341,1.2458,0;-13.9614,17.0028,0;-16.068,18.5309,0;6.6655,3.6989,0;6.1948,2.2753,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;-11.6149,21.1032,0;-17.9975,14.6828,0;-17.3317,14.6129,0;-18.3626,12.2966,0;-18.8601,12.7445,0;-16.5274,13.3596,0;-18.7737,14.2331,0;-14.5103,21.7265,0;-14.817,20.7747,0;-15.1396,21.4039,0;6.919,9.2485,0;5.9396,9.0463,0;6.3283,9.6371,0;-17.9198,8.9768,0;-18.7873,9.4743,0;-18.6023,8.7918,0;-18.9723,10.1568,0;-18.4748,11.0243,0;-19.1573,10.8393,0;-16.7398,10.0293,0;-17.2373,9.1618,0;-16.5548,9.3468,0;-15.3492,16.4541,0;-16.1586,17.0413,0;-15.0078,10.0343,0;-14.5103,10.9018,0;6.1417,8.067,0;7.1211,8.2691,0;-14.1403,9.5369,0;-13.6428,10.4043,0;-13.2728,9.0394,0;-12.7754,9.9069,0;-4.5981,4.0646,0;-4.1006,4.9321,0;-12.4054,8.5419,0;-11.9079,9.4094,0;-4.9681,5.4296,0;-5.4655,4.5621,0;-10.1729,8.4144,0;-10.6704,7.547,0;-7.2005,5.557,0;-6.703,6.4245,0;-9.8029,7.0495,0;-9.3054,7.917,0;-7.5705,6.922,0;-8.068,6.0545,0;6.3438,7.0876,0;7.3232,7.2897,0;-17.7923,11.2093,0;2.8483,-.7881,0;5.7239,6.3808,0;-3.0496,4.2521,0;-16.8384,15.9901,0;-16.4896,9.963,0;-20.606,13.5707,0;

Duplicates CHEMBL5196107

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196107.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196107.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196107.sdf

Formula	C₅₇H₆₈F₂N₈O₁₁S₂
MW	1143.33
InChIKey	KSVUJYZOJXEOJT-JCTDMHIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	148
Number_Heavy_Atoms	80
Number_Rings	7
Number_Bonds	154
Rotat_Bonds	34
Unbranched_Chain	14
Chiral_Centers	3
ONatoms	19
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	19
Lipinski_Violations	4
XLogP3	0
XLogP	5.97
logP	9.3461
PSA	296.96
MR	303.572
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.85591
PM7_Total_Energy_ev	-13941.45698
PM7_Electronic_Energy_ev	-212085.88036
PM7_Dipole_Debye	10.62385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	891.46
PM7_COSMO_Volue_cubic_ang	1421.88
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-5.1915
PM7_Electronigativity_ev	5.1915
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	3.304926088289393
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[5-[2-[2-[2-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]pentanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2cc3c(c[nH]c3nc2)C(=O)c4c(ccc(c4F)NS(=O)(=O)CCC)F)C(=O)NCCOCCOCCOCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C
Canonical_SMILES	CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(cn2)c1ccc(cc1)C(=O)NCCOCCOCCOCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O)F
InChI	1/C57H68F2N8O11S2/c1-6-27-80(74,75)66-45-19-18-44(58)48(49(45)59)50(70)43-32-62-53-42(43)28-40(31-61-53)37-14-16-39(17-15-37)54(71)60-20-22-77-24-26-78-25-23-76-21-8-7-9-47(69)65-52(57(3,4)5)56(73)67-33-41(68)29-46(67)55(72)63-30-36-10-12-38(13-11-36)51-35(2)64-34-79-51/h10-19,28,31-32,34,41,46,52,66,68H,6-9,20-27,29-30,33H2,1-5H3,(H,60,71)(H,61,62)(H,63,72)(H,65,69)/f/h60,62-63,65H
InChI_3D	1S/C57H68F2N8O11S2/c1-6-27-80(74,75)66-45-19-18-44(58)48(49(45)59)50(70)43-32-62-53-42(43)28-40(31-61-53)37-14-16-39(17-15-37)54(71)60-20-22-77-24-26-78-25-23-76-21-8-7-9-47(69)65-52(57(3,4)5)56(73)67-33-41(68)29-46(67)55(72)63-30-36-10-12-38(13-11-36)51-35(2)64-34-79-51/h10-19,28,31-32,34,41,46,52,66,68H,6-9,20-27,29-30,33H2,1-5H3,(H,60,71)(H,61,62)(H,63,72)(H,65,69)/t41-,46+,52-/m1/s1
AuxInfo	1/1/N:39,38,40,41,42,45,46,47,44,7,8,3,4,1,2,5,6,10,9,48,49,50,51,52,53,54,55,11,34,43,12,13,35,14,27,22,16,17,19,18,37,15,20,24,23,36,33,21,25,29,26,56,28,30,31,32,57,77,78,63,58,60,64,59,65,62,61,73,70,66,67,68,69,71,72,74,75,76,79,80/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)(74,75)/F:m/E:m/CRV:80.6/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;;;;d11;s1d2;s3d4;s11d12s16;s5d6;d13s15;;s7d8;s9;s10d21;s21d23;s17;d26;s15;s20s21;s19;;;;;;s31s34;s34s35;s27;;;;;s22;s33;s39;s44;s46;;s47;s48;;;s51;s52;s45;s32;s40s41s42s56;s12d28;d14s27;s13s28;s32s35s36;s23;s30s48;s31s43;s33s56;d29;d30;d31;d32;d33;;;s37;s49s51;s50s52;s53s54;s24;s25;s14s26;s55s62d71d72;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s34;s34;s35;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s60;s62;s63;s64;s65;s73;/rC:-.8675,2.5033,0;-1.7306,.9982,0;-13.5762,18.2725,0;-14.9807,19.2912,0;-1.7395,3.0034,0;-2.6026,1.4983,0;-14.1664,17.4588,0;-15.5709,18.4775,0;6.176,3.5971,0;5.8614,2.6478,0;.868,1.5137,0;;3.2858,.5022,0;-12.09,20.9475,0;1.736,1.0058,0;-.8675,1.5033,0;-13.9863,19.1846,0;0,1.0058,0;-2.6115,2.5034,0;2.6938,1.3168,0;4.2128,3.189,0;-15.1668,17.5572,0;5.5056,4.3461,0;4.8832,2.44,0;4.5206,4.1459,0;-13.3992,19.994,0;-13.7118,20.9439,0;1.736,-.0013,0;3.2346,2.9811,0;-3.4789,3.0009,0;-15.9336,15.025,0;-16.8611,11.828,0;-15.6265,10.9656,0;-17.7034,14.2784,0;-18.3628,12.7966,0;-16.9611,13.6084,0;-18.57,13.7765,0;-14.6637,21.2506,0;6.4293,9.1474,0;-18.3535,9.2256,0;-18.7235,10.5905,0;-16.9886,9.5956,0;-15.7539,16.7477,0;-14.759,10.4681,0;6.6314,8.168,0;-13.8916,9.9706,0;-13.0241,9.4731,0;-4.3493,4.4984,0;-12.1566,8.9756,0;-5.2168,4.9958,0;-10.4217,7.9807,0;-6.9517,5.9908,0;-9.5542,7.4832,0;-7.8192,6.4883,0;6.8335,7.1887,0;-17.3586,10.9605,0;-17.856,10.093,0;.868,-.4979,0;-12.9024,21.5335,0;2.6938,-.3126,0;-17.3636,12.6926,0;6.0563,6.0072,0;-3.4818,4.0009,0;-16.3411,15.9382,0;-16.4911,10.463,0;2.5655,3.7243,0;-4.3435,2.4984,0;-14.939,14.9213,0;-15.8611,11.8309,0;-15.6294,11.9656,0;7.2377,5.2299,0;8.015,6.4114,0;-20.2345,13.2361,0;-11.2891,8.4782,0;-6.0843,5.4933,0;-8.6867,6.9857,0;4.5727,1.4894,0;3.8537,4.891,0;-12.3989,19.9918,0;7.0356,6.2093,0;-.4348,2.7539,0;-1.7284,.4982,0;-13.0789,18.2213,0;-15.1837,19.7481,0;-1.7395,3.5034,0;-3.0341,1.2458,0;-13.9614,17.0028,0;-16.068,18.5309,0;6.6655,3.6989,0;6.1948,2.2753,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;-11.6149,21.1032,0;-17.9975,14.6828,0;-17.3317,14.6129,0;-18.3626,12.2966,0;-18.8601,12.7445,0;-16.5274,13.3596,0;-18.7737,14.2331,0;-14.5103,21.7265,0;-14.817,20.7747,0;-15.1396,21.4039,0;6.919,9.2485,0;5.9396,9.0463,0;6.3283,9.6371,0;-17.9198,8.9768,0;-18.7873,9.4743,0;-18.6023,8.7918,0;-18.9723,10.1568,0;-18.4748,11.0243,0;-19.1573,10.8393,0;-16.7398,10.0293,0;-17.2373,9.1618,0;-16.5548,9.3468,0;-15.3492,16.4541,0;-16.1586,17.0413,0;-15.0078,10.0343,0;-14.5103,10.9018,0;6.1417,8.067,0;7.1211,8.2691,0;-14.1403,9.5369,0;-13.6428,10.4043,0;-13.2728,9.0394,0;-12.7754,9.9069,0;-4.5981,4.0646,0;-4.1006,4.9321,0;-12.4054,8.5419,0;-11.9079,9.4094,0;-4.9681,5.4296,0;-5.4655,4.5621,0;-10.1729,8.4144,0;-10.6704,7.547,0;-7.2005,5.557,0;-6.703,6.4245,0;-9.8029,7.0495,0;-9.3054,7.917,0;-7.5705,6.922,0;-8.068,6.0545,0;6.3438,7.0876,0;7.3232,7.2897,0;-17.7923,11.2093,0;2.8483,-.7881,0;5.7239,6.3808,0;-3.0496,4.2521,0;-16.8384,15.9901,0;-16.4896,9.963,0;-20.606,13.5707,0;
Duplicates	CHEMBL5196107
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196107.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196107.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196107.sdf