CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189865_p7 (2532007)

Formula C₅₅H₅₆F₂N₁₁O₉S₂

MW 1117.24

InChIKey NRZAMMZEZXPWOJ-NPHQFYTMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 135

Number_Heavy_Atoms 79

Number_Rings 9

Number_Bonds 143

Rotat_Bonds 25

Unbranched_Chain 5

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 7.26

logP 9.8206

PSA 304.76

MR 293.907

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.9037

PM7_Total_Energy_ev -13493.51629

PM7_Electronic_Energy_ev -209682.28212

PM7_Dipole_Debye 15.57314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.81

PM7_LUMO_Energy_ev -4.337

PM7_COSMO_Area_square_ang 787.01

PM7_COSMO_Volue_cubic_ang 1268.35

PM7_Electron_Affinity_ev 4.337

PM7_Ionization_Energy_ev 10.81

PM7_Energy_Gap_ev 6.473

PM7_Global_Hardness_ev 3.2365

PM7_Global_Softness_ev 0.3089757454039858

PM7_Chemical_Potential_ev -7.5735

PM7_Electronigativity_ev 7.5735

PM7_Back_Donation_Energy_ev -0.809125

PM7_Electrophilicity_ev 8.861100301251351

OPENEYE_Name (2~{R},4~{S})-1-[(2~{S})-2-[5-[[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]pentanoylamino]-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)NCCCCC(=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)NCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O

InChI 1/C55H55F2N11O9S2/c1-31-47(78-30-62-31)33-15-13-32(14-16-33)25-60-50(72)42-24-37(69)29-68(42)54(73)48(55(2,3)4)63-46(70)12-8-9-21-58-49(71)38-10-6-7-11-39(38)51-64-65-53(77-51)43-27-59-45-20-17-34(28-67(43)45)35-22-41(52(76-5)61-26-35)66-79(74,75)44-19-18-36(56)23-40(44)57/h6-7,10-11,13-20,22-23,26-28,30,37,42,48,66,69H,8-9,12,21,24-25,29H2,1-5H3,(H,58,71)(H,60,72)(H,63,70)/p+1/fC55H56F2N11O9S2/h58-60,63H/q+1

InChI_3D 1S/C55H56F2N11O9S2/c1-31-47(78-30-62-31)33-15-13-32(14-16-33)25-60-50(72)42-24-37(69)29-68(42)54(73)48(55(2,3)4)63-46(70)12-8-9-21-58-49(71)38-10-6-7-11-39(38)51-64-65-53(77-51)43-27-59-45-20-17-34(28-67(43)45)35-22-41(52(76-5)61-26-35)66-79(74,75)44-19-18-36(56)23-40(44)57/h6-7,10-11,13-20,22-23,26-28,30,37,42,48,59,66,69H,8-9,12,21,24-25,29H2,1-5H3,(H,58,71)(H,60,72)(H,63,70)/t37-,42+,48+/m0/s1

AuxInfo 1/1/N:44,45,46,47,48,2,1,51,52,6,3,50,7,8,4,5,33,9,10,32,53,11,12,40,49,13,14,34,41,15,27,20,16,35,18,22,43,19,17,23,21,42,25,24,31,39,26,54,36,37,29,28,30,38,55,76,77,64,57,65,56,58,66,59,60,63,61,62,74,70,67,68,69,71,72,75,73,78,79/E:(2,3,4)(13,14)(15,16)(74,75)/F:m/E:m/CRV:79.6/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s45s46s47s54;d13s28;s14d31;d15s27;d29;d30s59;s25s31s34;s38s41s42;s21;s36s53;s37s49;s39s54;d36;d37;d38;d39;;;s29s30;s43;s28s48;s22;s23;s15s26;s24s63d71d72;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;s63;s64;s65;s66;s74;s57;/rC:5.6919,-6.4715,0;6.6086,-6.0718,0;4.884,-5.8821,0;-1.2635,7.2128,0;-1.2681,5.4778,0;6.7185,-5.0726,0;-.2583,7.2101,0;-.2629,5.4751,0;.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;-4.3025,6.8534,0;-1.7633,6.3467,0;4.9939,-4.8829,0;-.8653,-1.507,0;5.9117,-4.4731,0;.2471,6.3413,0;-1.7285,-3.012,0;1.7607,-6.7523,0;.8866,-5.2534,0;.0153,-5.7546,0;2.6938,-1.3184,0;-2.7633,6.3493,0;-3.3508,5.5401,0;-2.6005,-2.5119,0;4.186,-4.2937,0;3.2345,-2.9828,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;6.103,-2.7336,0;2.7448,5.4685,0;5.8742,4.3338,0;5.8434,2.8281,0;4.3909,6.4583,0;5.9767,6.1178,0;4.4948,5.4638,0;5.3071,6.8627,0;-3.0427,4.5887,0;8.8562,4.0058,0;7.9715,5.1091,0;7.7529,3.1211,0;-4.3325,-2.522,0;1.2471,6.3386,0;5.7341,1.8341,0;5.6248,.8401,0;5.5155,-.1539,0;5.4061,-1.1479,0;6.8682,4.2244,0;7.8622,4.1151,0;-2.6093,-1.5068,0;2.6938,.311,0;-4.3025,5.8517,0;3.2326,-4.6004,0;2.6443,-3.7899,0;1.736,-1.0071,0;5.4719,5.2492,0;-1.721,-4.762,0;5.2968,-2.1419,0;2.2471,6.3359,0;6.7589,3.2304,0;7.0185,-2.3313,0;2.2424,4.6038,0;5.2825,3.5276,0;5.0372,3.4198,0;-1.3491,-6.1265,0;-.3566,-4.3901,0;4.1868,-3.2891,0;6.7247,7.8889,0;-3.4636,-3.0169,0;2.6289,-7.2485,0;.8853,-4.2534,0;-3.3466,7.1619,0;-.8528,-5.2583,0;5.6373,-6.9685,0;7.0113,-6.3682,0;4.4266,-6.084,0;-1.5129,7.6461,0;-1.5199,5.0458,0;7.1769,-4.8728,0;-.0084,7.6432,0;-.0154,5.0407,0;.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;-4.7067,7.1477,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.2375,6.9342,0;3.9017,6.3551,0;6.3805,5.823,0;6.3118,6.4888,0;4.4402,4.9668,0;5.0582,7.2963,0;-3.5184,4.4347,0;-2.567,4.7428,0;-2.8887,4.1131,0;8.8016,3.5088,0;8.9109,4.5028,0;9.3532,3.9512,0;8.4685,5.0545,0;7.4745,5.1638,0;8.0262,5.6061,0;7.2559,3.1758,0;8.2499,3.0665,0;7.6982,2.6241,0;-4.085,-2.0875,0;-4.58,-2.9564,0;-4.767,-2.2745,0;1.2458,5.8386,0;1.2484,6.8386,0;5.2371,1.8887,0;6.2311,1.7794,0;5.1278,.8947,0;6.1218,.7854,0;5.0185,-.0993,0;6.0125,-.2086,0;5.9032,-1.2026,0;4.9091,-1.0933,0;6.9229,4.7214,0;-2.1529,-5.0139,0;4.8391,-2.3431,0;2.4983,6.7682,0;7.162,2.9346,0;6.6732,8.3863,0;2.8483,.7865,0;

Duplicates CHEMBL5189865_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189865_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189865_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189865_p7.sdf

Formula	C₅₅H₅₆F₂N₁₁O₉S₂
MW	1117.24
InChIKey	NRZAMMZEZXPWOJ-NPHQFYTMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	135
Number_Heavy_Atoms	79
Number_Rings	9
Number_Bonds	143
Rotat_Bonds	25
Unbranched_Chain	5
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	7.26
logP	9.8206
PSA	304.76
MR	293.907
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.9037
PM7_Total_Energy_ev	-13493.51629
PM7_Electronic_Energy_ev	-209682.28212
PM7_Dipole_Debye	15.57314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.81
PM7_LUMO_Energy_ev	-4.337
PM7_COSMO_Area_square_ang	787.01
PM7_COSMO_Volue_cubic_ang	1268.35
PM7_Electron_Affinity_ev	4.337
PM7_Ionization_Energy_ev	10.81
PM7_Energy_Gap_ev	6.473
PM7_Global_Hardness_ev	3.2365
PM7_Global_Softness_ev	0.3089757454039858
PM7_Chemical_Potential_ev	-7.5735
PM7_Electronigativity_ev	7.5735
PM7_Back_Donation_Energy_ev	-0.809125
PM7_Electrophilicity_ev	8.861100301251351
OPENEYE_Name	(2~{R},4~{S})-1-[(2~{S})-2-[5-[[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]pentanoylamino]-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)NCCCCC(=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)NCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O
InChI	1/C55H55F2N11O9S2/c1-31-47(78-30-62-31)33-15-13-32(14-16-33)25-60-50(72)42-24-37(69)29-68(42)54(73)48(55(2,3)4)63-46(70)12-8-9-21-58-49(71)38-10-6-7-11-39(38)51-64-65-53(77-51)43-27-59-45-20-17-34(28-67(43)45)35-22-41(52(76-5)61-26-35)66-79(74,75)44-19-18-36(56)23-40(44)57/h6-7,10-11,13-20,22-23,26-28,30,37,42,48,66,69H,8-9,12,21,24-25,29H2,1-5H3,(H,58,71)(H,60,72)(H,63,70)/p+1/fC55H56F2N11O9S2/h58-60,63H/q+1
InChI_3D	1S/C55H56F2N11O9S2/c1-31-47(78-30-62-31)33-15-13-32(14-16-33)25-60-50(72)42-24-37(69)29-68(42)54(73)48(55(2,3)4)63-46(70)12-8-9-21-58-49(71)38-10-6-7-11-39(38)51-64-65-53(77-51)43-27-59-45-20-17-34(28-67(43)45)35-22-41(52(76-5)61-26-35)66-79(74,75)44-19-18-36(56)23-40(44)57/h6-7,10-11,13-20,22-23,26-28,30,37,42,48,59,66,69H,8-9,12,21,24-25,29H2,1-5H3,(H,58,71)(H,60,72)(H,63,70)/t37-,42+,48+/m0/s1
AuxInfo	1/1/N:44,45,46,47,48,2,1,51,52,6,3,50,7,8,4,5,33,9,10,32,53,11,12,40,49,13,14,34,41,15,27,20,16,35,18,22,43,19,17,23,21,42,25,24,31,39,26,54,36,37,29,28,30,38,55,76,77,64,57,65,56,58,66,59,60,63,61,62,74,70,67,68,69,71,72,75,73,78,79/E:(2,3,4)(13,14)(15,16)(74,75)/F:m/E:m/CRV:79.6/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s45s46s47s54;d13s28;s14d31;d15s27;d29;d30s59;s25s31s34;s38s41s42;s21;s36s53;s37s49;s39s54;d36;d37;d38;d39;;;s29s30;s43;s28s48;s22;s23;s15s26;s24s63d71d72;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;s63;s64;s65;s66;s74;s57;/rC:5.6919,-6.4715,0;6.6086,-6.0718,0;4.884,-5.8821,0;-1.2635,7.2128,0;-1.2681,5.4778,0;6.7185,-5.0726,0;-.2583,7.2101,0;-.2629,5.4751,0;.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;-4.3025,6.8534,0;-1.7633,6.3467,0;4.9939,-4.8829,0;-.8653,-1.507,0;5.9117,-4.4731,0;.2471,6.3413,0;-1.7285,-3.012,0;1.7607,-6.7523,0;.8866,-5.2534,0;.0153,-5.7546,0;2.6938,-1.3184,0;-2.7633,6.3493,0;-3.3508,5.5401,0;-2.6005,-2.5119,0;4.186,-4.2937,0;3.2345,-2.9828,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;6.103,-2.7336,0;2.7448,5.4685,0;5.8742,4.3338,0;5.8434,2.8281,0;4.3909,6.4583,0;5.9767,6.1178,0;4.4948,5.4638,0;5.3071,6.8627,0;-3.0427,4.5887,0;8.8562,4.0058,0;7.9715,5.1091,0;7.7529,3.1211,0;-4.3325,-2.522,0;1.2471,6.3386,0;5.7341,1.8341,0;5.6248,.8401,0;5.5155,-.1539,0;5.4061,-1.1479,0;6.8682,4.2244,0;7.8622,4.1151,0;-2.6093,-1.5068,0;2.6938,.311,0;-4.3025,5.8517,0;3.2326,-4.6004,0;2.6443,-3.7899,0;1.736,-1.0071,0;5.4719,5.2492,0;-1.721,-4.762,0;5.2968,-2.1419,0;2.2471,6.3359,0;6.7589,3.2304,0;7.0185,-2.3313,0;2.2424,4.6038,0;5.2825,3.5276,0;5.0372,3.4198,0;-1.3491,-6.1265,0;-.3566,-4.3901,0;4.1868,-3.2891,0;6.7247,7.8889,0;-3.4636,-3.0169,0;2.6289,-7.2485,0;.8853,-4.2534,0;-3.3466,7.1619,0;-.8528,-5.2583,0;5.6373,-6.9685,0;7.0113,-6.3682,0;4.4266,-6.084,0;-1.5129,7.6461,0;-1.5199,5.0458,0;7.1769,-4.8728,0;-.0084,7.6432,0;-.0154,5.0407,0;.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;-4.7067,7.1477,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.2375,6.9342,0;3.9017,6.3551,0;6.3805,5.823,0;6.3118,6.4888,0;4.4402,4.9668,0;5.0582,7.2963,0;-3.5184,4.4347,0;-2.567,4.7428,0;-2.8887,4.1131,0;8.8016,3.5088,0;8.9109,4.5028,0;9.3532,3.9512,0;8.4685,5.0545,0;7.4745,5.1638,0;8.0262,5.6061,0;7.2559,3.1758,0;8.2499,3.0665,0;7.6982,2.6241,0;-4.085,-2.0875,0;-4.58,-2.9564,0;-4.767,-2.2745,0;1.2458,5.8386,0;1.2484,6.8386,0;5.2371,1.8887,0;6.2311,1.7794,0;5.1278,.8947,0;6.1218,.7854,0;5.0185,-.0993,0;6.0125,-.2086,0;5.9032,-1.2026,0;4.9091,-1.0933,0;6.9229,4.7214,0;-2.1529,-5.0139,0;4.8391,-2.3431,0;2.4983,6.7682,0;7.162,2.9346,0;6.6732,8.3863,0;2.8483,.7865,0;
Duplicates	CHEMBL5189865_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189865_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189865_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189865_p7.sdf