CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196359_p7 (2539138)

Formula C₅₆H₅₈F₂N₁₁O₉S₂

MW 1131.26

InChIKey BLLGHZXUFFSFTE-DVROELKKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 138

Number_Heavy_Atoms 80

Number_Rings 9

Number_Bonds 146

Rotat_Bonds 26

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 20

HB_Donor 5

HB_Acceptor 11

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 20

Lipinski_Violations 4

XLogP3 0

XLogP 7.76

logP 10.2107

PSA 304.76

MR 298.714

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.82882

PM7_Total_Energy_ev -13643.6527

PM7_Electronic_Energy_ev -207694.54905

PM7_Dipole_Debye 23.79891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.597

PM7_LUMO_Energy_ev -4.439

PM7_COSMO_Area_square_ang 817.83

PM7_COSMO_Volue_cubic_ang 1352.6

PM7_Electron_Affinity_ev 4.439

PM7_Ionization_Energy_ev 10.597

PM7_Energy_Gap_ev 6.158

PM7_Global_Hardness_ev 3.079

PM7_Global_Softness_ev 0.3247807729782397

PM7_Chemical_Potential_ev -7.518

PM7_Electronigativity_ev 7.518

PM7_Back_Donation_Energy_ev -0.76975

PM7_Electrophilicity_ev 9.178357258850276

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

SMILES c1ccc(c(c1)c2nnc(o2)c3c[nH+]c4n3cc(cc4)c5cc(c(nc5)OC)NS(=O)(=O)c6ccc(cc6F)F)C(=O)NCCCCCC(=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(c[nH]2)c1nnc(o1)c1ccccc1C(=O)NCCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O

InChI 1/C56H57F2N11O9S2/c1-32-48(79-31-63-32)34-16-14-33(15-17-34)26-61-51(73)43-25-38(70)30-69(43)55(74)49(56(2,3)4)64-47(71)13-7-6-10-22-59-50(72)39-11-8-9-12-40(39)52-65-66-54(78-52)44-28-60-46-21-18-35(29-68(44)46)36-23-42(53(77-5)62-27-36)67-80(75,76)45-20-19-37(57)24-41(45)58/h8-9,11-12,14-21,23-24,27-29,31,38,43,49,67,70H,6-7,10,13,22,25-26,30H2,1-5H3,(H,59,72)(H,61,73)(H,64,71)/p+1/fC56H58F2N11O9S2/h59-61,64H/q+1

InChI_3D 1S/C56H58F2N11O9S2/c1-32-48(79-31-63-32)34-16-14-33(15-17-34)26-61-51(73)43-25-38(70)30-69(43)55(74)49(56(2,3)4)64-47(71)13-7-6-10-22-59-50(72)39-11-8-9-12-40(39)52-65-66-54(78-52)44-28-60-46-21-18-35(29-68(44)46)36-23-42(53(77-5)62-27-36)67-80(75,76)45-20-19-37(57)24-41(45)58/h8-9,11-12,14-21,23-24,27-29,31,38,43,49,60,67,70H,6-7,10,13,22,25-26,30H2,1-5H3,(H,59,72)(H,61,73)(H,64,71)/t38-,43+,49+/m0/s1

AuxInfo 1/1/N:44,45,46,47,48,52,51,2,1,53,6,3,50,7,8,4,5,33,9,10,32,54,11,12,40,49,13,14,34,41,15,27,20,16,35,18,22,43,19,17,23,21,42,25,24,31,39,26,55,36,37,29,28,30,38,56,77,78,65,58,66,57,59,67,60,61,64,62,63,75,71,68,69,70,72,73,76,74,79,80/E:(2,3,4)(14,15)(16,17)(75,76)/F:m/E:m/CRV:80.6/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s45s46s47s55;d13s28;s14d31;d15s27;d29;d30s60;s25s31s34;s38s41s42;s21;s36s54;s37s49;s39s55;d36;d37;d38;d39;;;s29s30;s43;s28s48;s22;s23;s15s26;s24s64d72d73;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;s64;s65;s66;s67;s75;s58;/rC:5.4602,-5.7582,0;6.3769,-5.3585,0;4.6523,-5.1688,0;.2538,7.9853,0;.2492,6.2503,0;6.4868,-4.3593,0;1.259,7.9826,0;1.2543,6.2476,0;.8983,-7.2585,0;.0256,-6.7596,0;-.8654,-2.507,0;1.7593,-5.7522,0;-1.7373,-1.0069,0;3.2858,-.5036,0;-2.7852,7.6258,0;-.246,7.1191,0;4.7622,-4.1696,0;-.8653,-1.507,0;5.68,-3.7598,0;1.7644,7.1137,0;-1.7285,-3.012,0;1.7607,-6.7523,0;.8866,-5.2534,0;.0153,-5.7546,0;2.6938,-1.3184,0;-1.246,7.1218,0;-1.8335,6.3126,0;-2.6005,-2.5119,0;3.9543,-3.5804,0;3.0028,-2.2695,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;5.7893,-2.7658,0;4.262,6.241,0;7.3915,5.1062,0;7.3607,3.6006,0;5.9082,7.2308,0;7.494,6.8903,0;6.012,6.2363,0;6.8244,7.6352,0;-1.5254,5.3612,0;10.3735,4.7783,0;9.4888,5.8816,0;9.2702,3.8936,0;-4.3325,-2.522,0;2.7644,7.111,0;7.2514,2.6066,0;7.142,1.6126,0;7.0327,.6185,0;6.9234,-.3755,0;6.8141,-1.3695,0;8.3855,4.9969,0;9.3795,4.8876,0;-2.6093,-1.5068,0;2.6938,.311,0;-2.7852,6.6242,0;3.0008,-3.8871,0;2.4125,-3.0766,0;1.736,-1.0071,0;6.9891,6.0217,0;-1.721,-4.762,0;6.7048,-2.3635,0;3.7644,7.1084,0;8.2762,4.0029,0;4.9831,-2.1741,0;3.7597,5.3763,0;6.7998,4.3,0;6.5545,4.1922,0;-1.3491,-6.1265,0;-.3566,-4.3901,0;3.9551,-2.5758,0;8.2419,8.6614,0;-3.4636,-3.0169,0;2.6289,-7.2485,0;.8853,-4.2534,0;-1.8293,7.9344,0;-.8528,-5.2583,0;5.4056,-6.2552,0;6.7796,-5.6549,0;4.1948,-5.3707,0;.0043,8.4186,0;-.0026,5.8183,0;6.9451,-4.1595,0;1.5089,8.4157,0;1.5019,5.8132,0;.9012,-7.7585,0;-.4056,-7.0128,0;-.4316,-2.7558,0;2.1916,-5.501,0;-1.7372,-.5069,0;3.7858,-.5036,0;-3.1894,7.9201,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.7548,7.7067,0;5.4189,7.1276,0;7.8978,6.5955,0;7.8291,7.2613,0;5.9574,5.7393,0;6.5755,8.0688,0;-2.0011,5.2072,0;-1.0498,5.5152,0;-1.3714,4.8855,0;10.3188,4.2813,0;10.4282,5.2753,0;10.8705,4.7236,0;9.9858,5.8269,0;8.9918,5.9363,0;9.5435,6.3786,0;8.7732,3.9482,0;9.7672,3.8389,0;9.2155,3.3966,0;-4.085,-2.0875,0;-4.58,-2.9564,0;-4.767,-2.2745,0;2.763,6.611,0;2.7657,7.611,0;6.7544,2.6612,0;7.7484,2.5519,0;6.645,1.6672,0;7.639,1.5579,0;6.5357,.6732,0;7.5297,.5639,0;6.4264,-.3208,0;7.4204,-.4301,0;6.3171,-1.3148,0;7.3111,-1.4241,0;8.4401,5.4939,0;-2.1529,-5.0139,0;7.1079,-2.6593,0;4.0155,7.5407,0;8.6793,3.7071,0;8.1905,9.1588,0;2.8483,.7865,0;

Duplicates CHEMBL5196359_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196359_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196359_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196359_p7.sdf

Formula	C₅₆H₅₈F₂N₁₁O₉S₂
MW	1131.26
InChIKey	BLLGHZXUFFSFTE-DVROELKKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	138
Number_Heavy_Atoms	80
Number_Rings	9
Number_Bonds	146
Rotat_Bonds	26
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	20
HB_Donor	5
HB_Acceptor	11
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	20
Lipinski_Violations	4
XLogP3	0
XLogP	7.76
logP	10.2107
PSA	304.76
MR	298.714
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.82882
PM7_Total_Energy_ev	-13643.6527
PM7_Electronic_Energy_ev	-207694.54905
PM7_Dipole_Debye	23.79891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.597
PM7_LUMO_Energy_ev	-4.439
PM7_COSMO_Area_square_ang	817.83
PM7_COSMO_Volue_cubic_ang	1352.6
PM7_Electron_Affinity_ev	4.439
PM7_Ionization_Energy_ev	10.597
PM7_Energy_Gap_ev	6.158
PM7_Global_Hardness_ev	3.079
PM7_Global_Softness_ev	0.3247807729782397
PM7_Chemical_Potential_ev	-7.518
PM7_Electronigativity_ev	7.518
PM7_Back_Donation_Energy_ev	-0.76975
PM7_Electrophilicity_ev	9.178357258850276
OPENEYE_Name	(2~{R},4~{S})-1-[(2~{S})-2-[6-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridyl]imidazo[1,2-a]pyridin-1-ium-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]hexanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(c(c1)c2nnc(o2)c3c[nH+]c4n3cc(cc4)c5cc(c(nc5)OC)NS(=O)(=O)c6ccc(cc6F)F)C(=O)NCCCCCC(=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(c[nH]2)c1nnc(o1)c1ccccc1C(=O)NCCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O
InChI	1/C56H57F2N11O9S2/c1-32-48(79-31-63-32)34-16-14-33(15-17-34)26-61-51(73)43-25-38(70)30-69(43)55(74)49(56(2,3)4)64-47(71)13-7-6-10-22-59-50(72)39-11-8-9-12-40(39)52-65-66-54(78-52)44-28-60-46-21-18-35(29-68(44)46)36-23-42(53(77-5)62-27-36)67-80(75,76)45-20-19-37(57)24-41(45)58/h8-9,11-12,14-21,23-24,27-29,31,38,43,49,67,70H,6-7,10,13,22,25-26,30H2,1-5H3,(H,59,72)(H,61,73)(H,64,71)/p+1/fC56H58F2N11O9S2/h59-61,64H/q+1
InChI_3D	1S/C56H58F2N11O9S2/c1-32-48(79-31-63-32)34-16-14-33(15-17-34)26-61-51(73)43-25-38(70)30-69(43)55(74)49(56(2,3)4)64-47(71)13-7-6-10-22-59-50(72)39-11-8-9-12-40(39)52-65-66-54(78-52)44-28-60-46-21-18-35(29-68(44)46)36-23-42(53(77-5)62-27-36)67-80(75,76)45-20-19-37(57)24-41(45)58/h8-9,11-12,14-21,23-24,27-29,31,38,43,49,60,67,70H,6-7,10,13,22,25-26,30H2,1-5H3,(H,59,72)(H,61,73)(H,64,71)/t38-,43+,49+/m0/s1
AuxInfo	1/1/N:44,45,46,47,48,52,51,2,1,53,6,3,50,7,8,4,5,33,9,10,32,54,11,12,40,49,13,14,34,41,15,27,20,16,35,18,22,43,19,17,23,21,42,25,24,31,39,26,55,36,37,29,28,30,38,56,77,78,65,58,66,57,59,67,60,61,64,62,63,75,71,68,69,70,72,73,76,74,79,80/E:(2,3,4)(14,15)(16,17)(75,76)/F:m/E:m/CRV:80.6/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s45s46s47s55;d13s28;s14d31;d15s27;d29;d30s60;s25s31s34;s38s41s42;s21;s36s54;s37s49;s39s55;d36;d37;d38;d39;;;s29s30;s43;s28s48;s22;s23;s15s26;s24s64d72d73;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;s64;s65;s66;s67;s75;s58;/rC:5.4602,-5.7582,0;6.3769,-5.3585,0;4.6523,-5.1688,0;.2538,7.9853,0;.2492,6.2503,0;6.4868,-4.3593,0;1.259,7.9826,0;1.2543,6.2476,0;.8983,-7.2585,0;.0256,-6.7596,0;-.8654,-2.507,0;1.7593,-5.7522,0;-1.7373,-1.0069,0;3.2858,-.5036,0;-2.7852,7.6258,0;-.246,7.1191,0;4.7622,-4.1696,0;-.8653,-1.507,0;5.68,-3.7598,0;1.7644,7.1137,0;-1.7285,-3.012,0;1.7607,-6.7523,0;.8866,-5.2534,0;.0153,-5.7546,0;2.6938,-1.3184,0;-1.246,7.1218,0;-1.8335,6.3126,0;-2.6005,-2.5119,0;3.9543,-3.5804,0;3.0028,-2.2695,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;5.7893,-2.7658,0;4.262,6.241,0;7.3915,5.1062,0;7.3607,3.6006,0;5.9082,7.2308,0;7.494,6.8903,0;6.012,6.2363,0;6.8244,7.6352,0;-1.5254,5.3612,0;10.3735,4.7783,0;9.4888,5.8816,0;9.2702,3.8936,0;-4.3325,-2.522,0;2.7644,7.111,0;7.2514,2.6066,0;7.142,1.6126,0;7.0327,.6185,0;6.9234,-.3755,0;6.8141,-1.3695,0;8.3855,4.9969,0;9.3795,4.8876,0;-2.6093,-1.5068,0;2.6938,.311,0;-2.7852,6.6242,0;3.0008,-3.8871,0;2.4125,-3.0766,0;1.736,-1.0071,0;6.9891,6.0217,0;-1.721,-4.762,0;6.7048,-2.3635,0;3.7644,7.1084,0;8.2762,4.0029,0;4.9831,-2.1741,0;3.7597,5.3763,0;6.7998,4.3,0;6.5545,4.1922,0;-1.3491,-6.1265,0;-.3566,-4.3901,0;3.9551,-2.5758,0;8.2419,8.6614,0;-3.4636,-3.0169,0;2.6289,-7.2485,0;.8853,-4.2534,0;-1.8293,7.9344,0;-.8528,-5.2583,0;5.4056,-6.2552,0;6.7796,-5.6549,0;4.1948,-5.3707,0;.0043,8.4186,0;-.0026,5.8183,0;6.9451,-4.1595,0;1.5089,8.4157,0;1.5019,5.8132,0;.9012,-7.7585,0;-.4056,-7.0128,0;-.4316,-2.7558,0;2.1916,-5.501,0;-1.7372,-.5069,0;3.7858,-.5036,0;-3.1894,7.9201,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.7548,7.7067,0;5.4189,7.1276,0;7.8978,6.5955,0;7.8291,7.2613,0;5.9574,5.7393,0;6.5755,8.0688,0;-2.0011,5.2072,0;-1.0498,5.5152,0;-1.3714,4.8855,0;10.3188,4.2813,0;10.4282,5.2753,0;10.8705,4.7236,0;9.9858,5.8269,0;8.9918,5.9363,0;9.5435,6.3786,0;8.7732,3.9482,0;9.7672,3.8389,0;9.2155,3.3966,0;-4.085,-2.0875,0;-4.58,-2.9564,0;-4.767,-2.2745,0;2.763,6.611,0;2.7657,7.611,0;6.7544,2.6612,0;7.7484,2.5519,0;6.645,1.6672,0;7.639,1.5579,0;6.5357,.6732,0;7.5297,.5639,0;6.4264,-.3208,0;7.4204,-.4301,0;6.3171,-1.3148,0;7.3111,-1.4241,0;8.4401,5.4939,0;-2.1529,-5.0139,0;7.1079,-2.6593,0;4.0155,7.5407,0;8.6793,3.7071,0;8.1905,9.1588,0;2.8483,.7865,0;
Duplicates	CHEMBL5196359_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196359_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196359_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196359_p7.sdf