CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195952_p7 (2538702)

Formula C₅₇H₆₀F₂N₁₁O₉S₂

MW 1145.29

InChIKey ACMMTSCGBPIHNT-BWLMYOQCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 141

Number_Heavy_Atoms 81

Number_Rings 9

Number_Bonds 149

Rotat_Bonds 27

Unbranched_Chain 7

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 8.25

logP 10.6008

PSA 304.76

MR 303.521

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.41591

PM7_Total_Energy_ev -13793.83568

PM7_Electronic_Energy_ev -207738.93448

PM7_Dipole_Debye 10.53999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.6

PM7_LUMO_Energy_ev -4.046

PM7_COSMO_Area_square_ang 908.24

PM7_COSMO_Volue_cubic_ang 1355.99

PM7_Electron_Affinity_ev 4.046

PM7_Ionization_Energy_ev 10.6

PM7_Energy_Gap_ev 6.554

PM7_Global_Hardness_ev 3.277

PM7_Global_Softness_ev 0.3051571559353067

PM7_Chemical_Potential_ev -7.323

PM7_Electronigativity_ev 7.323

PM7_Back_Donation_Energy_ev -0.81925

PM7_Electrophilicity_ev 8.18222902044553

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-1-ium-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)c3c[nH+]c4n3cc(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(c[nH]2)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)/p+1/fC57H60F2N11O9S2/h60-62,65H/q+1

InChI_3D 1S/C57H60F2N11O9S2/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/h9-10,12-13,15-22,24-25,28-30,32,39,44,50,61,68,71H,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:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s59;/rC:5.4602,-5.7582,0;6.3769,-5.3585,0;4.6523,-5.1688,0;19.6259,-.3344,0;18.3447,.8355,0;6.4868,-4.3593,0;18.9482,-1.0767,0;17.6669,.0932,0;.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;21.4029,2.157,0;19.3208,.6179,0;4.7622,-4.1696,0;-.8653,-1.507,0;5.68,-3.7598,0;17.9652,-.8667,0;-1.7285,-3.012,0;1.7607,-6.7523,0;.8866,-5.2534,0;.0153,-5.7546,0;2.6938,-1.3184,0;19.995,1.3564,0;19.7909,2.3354,0;-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;15.64,-2.129,0;14.6614,-5.8883,0;12.348,-6.5052,0;13.7976,-2.6723,0;12.9761,-4.0708,0;14.46,-3.4213,0;12.8801,-3.0738,0;18.8795,2.7469,0;15.4676,-6.48,0;15.6821,-7.8779,0;14.2842,-8.0924,0;-4.3325,-2.522,0;17.2909,-1.6052,0;11.5419,-5.9135,0;10.7357,-5.3218,0;9.9295,-4.7302,0;9.1233,-4.1385,0;8.3171,-3.5468,0;7.511,-2.9551,0;14.0697,-6.6945,0;14.8759,-7.2862,0;-2.6093,-1.5068,0;2.6938,.311,0;20.6614,2.8304,0;3.0008,-3.8871,0;2.4125,-3.0766,0;1.736,-1.0071,0;13.9573,-4.2862,0;-1.721,-4.762,0;6.7048,-2.3635,0;16.6167,-2.3437,0;13.2635,-6.1028,0;4.9831,-2.1741,0;15.3376,-1.1758,0;15.6554,-5.9977,0;12.2387,-7.4992,0;-1.3491,-6.1265,0;-.3566,-4.3901,0;3.9551,-2.5758,0;11.1655,-3.424,0;-3.4636,-3.0169,0;2.6289,-7.2485,0;.8853,-4.2534,0;20.9887,1.2419,0;-.8528,-5.2583,0;5.4056,-6.2552,0;6.7796,-5.6549,0;4.1948,-5.3707,0;20.1144,-.441,0;18.1942,1.3123,0;6.9451,-4.1595,0;19.1008,-1.5529,0;17.1789,.2019,0;.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;21.8925,2.2584,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;13.5507,-2.2374,0;14.2045,-2.3816,0;12.9201,-4.5676,0;12.4761,-4.0667,0;14.8631,-3.7172,0;12.729,-2.5972,0;19.0853,3.2026,0;18.4238,2.9527,0;18.6738,2.2912,0;15.8707,-6.7758,0;15.0645,-6.1842,0;15.7634,-6.0769,0;15.9779,-7.4748,0;15.3862,-8.281,0;16.0852,-8.1737,0;14.6873,-8.3882,0;13.8811,-7.7965,0;13.9884,-8.4955,0;-4.085,-2.0875,0;-4.58,-2.9564,0;-4.767,-2.2745,0;16.9217,-1.2681,0;17.6602,-1.9423,0;11.246,-6.3166,0;11.8377,-5.5104,0;10.4398,-5.7249,0;11.0315,-4.9187,0;9.6337,-5.1333,0;10.2253,-4.3271,0;8.8275,-4.5416,0;9.4192,-3.7354,0;8.0213,-3.9499,0;8.613,-3.1437,0;7.2151,-3.3582,0;7.8068,-2.5521,0;13.7739,-7.0976,0;-2.1529,-5.0139,0;6.7594,-1.8665,0;16.7679,-2.8203,0;13.3182,-5.6058,0;10.8339,-3.0498,0;2.8483,.7865,0;

Duplicates CHEMBL5195952_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195952_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195952_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195952_p7.sdf

Formula	C₅₇H₆₀F₂N₁₁O₉S₂
MW	1145.29
InChIKey	ACMMTSCGBPIHNT-BWLMYOQCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	141
Number_Heavy_Atoms	81
Number_Rings	9
Number_Bonds	149
Rotat_Bonds	27
Unbranched_Chain	7
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	8.25
logP	10.6008
PSA	304.76
MR	303.521
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.41591
PM7_Total_Energy_ev	-13793.83568
PM7_Electronic_Energy_ev	-207738.93448
PM7_Dipole_Debye	10.53999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.6
PM7_LUMO_Energy_ev	-4.046
PM7_COSMO_Area_square_ang	908.24
PM7_COSMO_Volue_cubic_ang	1355.99
PM7_Electron_Affinity_ev	4.046
PM7_Ionization_Energy_ev	10.6
PM7_Energy_Gap_ev	6.554
PM7_Global_Hardness_ev	3.277
PM7_Global_Softness_ev	0.3051571559353067
PM7_Chemical_Potential_ev	-7.323
PM7_Electronigativity_ev	7.323
PM7_Back_Donation_Energy_ev	-0.81925
PM7_Electrophilicity_ev	8.18222902044553
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-1-ium-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)c3c[nH+]c4n3cc(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(c[nH]2)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)/p+1/fC57H60F2N11O9S2/h60-62,65H/q+1
InChI_3D	1S/C57H60F2N11O9S2/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/h9-10,12-13,15-22,24-25,28-30,32,39,44,50,61,68,71H,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:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s59;/rC:5.4602,-5.7582,0;6.3769,-5.3585,0;4.6523,-5.1688,0;19.6259,-.3344,0;18.3447,.8355,0;6.4868,-4.3593,0;18.9482,-1.0767,0;17.6669,.0932,0;.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;21.4029,2.157,0;19.3208,.6179,0;4.7622,-4.1696,0;-.8653,-1.507,0;5.68,-3.7598,0;17.9652,-.8667,0;-1.7285,-3.012,0;1.7607,-6.7523,0;.8866,-5.2534,0;.0153,-5.7546,0;2.6938,-1.3184,0;19.995,1.3564,0;19.7909,2.3354,0;-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;15.64,-2.129,0;14.6614,-5.8883,0;12.348,-6.5052,0;13.7976,-2.6723,0;12.9761,-4.0708,0;14.46,-3.4213,0;12.8801,-3.0738,0;18.8795,2.7469,0;15.4676,-6.48,0;15.6821,-7.8779,0;14.2842,-8.0924,0;-4.3325,-2.522,0;17.2909,-1.6052,0;11.5419,-5.9135,0;10.7357,-5.3218,0;9.9295,-4.7302,0;9.1233,-4.1385,0;8.3171,-3.5468,0;7.511,-2.9551,0;14.0697,-6.6945,0;14.8759,-7.2862,0;-2.6093,-1.5068,0;2.6938,.311,0;20.6614,2.8304,0;3.0008,-3.8871,0;2.4125,-3.0766,0;1.736,-1.0071,0;13.9573,-4.2862,0;-1.721,-4.762,0;6.7048,-2.3635,0;16.6167,-2.3437,0;13.2635,-6.1028,0;4.9831,-2.1741,0;15.3376,-1.1758,0;15.6554,-5.9977,0;12.2387,-7.4992,0;-1.3491,-6.1265,0;-.3566,-4.3901,0;3.9551,-2.5758,0;11.1655,-3.424,0;-3.4636,-3.0169,0;2.6289,-7.2485,0;.8853,-4.2534,0;20.9887,1.2419,0;-.8528,-5.2583,0;5.4056,-6.2552,0;6.7796,-5.6549,0;4.1948,-5.3707,0;20.1144,-.441,0;18.1942,1.3123,0;6.9451,-4.1595,0;19.1008,-1.5529,0;17.1789,.2019,0;.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;21.8925,2.2584,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;13.5507,-2.2374,0;14.2045,-2.3816,0;12.9201,-4.5676,0;12.4761,-4.0667,0;14.8631,-3.7172,0;12.729,-2.5972,0;19.0853,3.2026,0;18.4238,2.9527,0;18.6738,2.2912,0;15.8707,-6.7758,0;15.0645,-6.1842,0;15.7634,-6.0769,0;15.9779,-7.4748,0;15.3862,-8.281,0;16.0852,-8.1737,0;14.6873,-8.3882,0;13.8811,-7.7965,0;13.9884,-8.4955,0;-4.085,-2.0875,0;-4.58,-2.9564,0;-4.767,-2.2745,0;16.9217,-1.2681,0;17.6602,-1.9423,0;11.246,-6.3166,0;11.8377,-5.5104,0;10.4398,-5.7249,0;11.0315,-4.9187,0;9.6337,-5.1333,0;10.2253,-4.3271,0;8.8275,-4.5416,0;9.4192,-3.7354,0;8.0213,-3.9499,0;8.613,-3.1437,0;7.2151,-3.3582,0;7.8068,-2.5521,0;13.7739,-7.0976,0;-2.1529,-5.0139,0;6.7594,-1.8665,0;16.7679,-2.8203,0;13.3182,-5.6058,0;10.8339,-3.0498,0;2.8483,.7865,0;
Duplicates	CHEMBL5195952_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195952_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195952_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195952_p7.sdf