CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189865_p0 (2532006)

Formula C₅₅H₅₅F₂N₁₁O₉S₂

MW 1116.23

InChIKey NRZAMMZEZXPWOJ-GSHQXXJYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 79

Number_Rings 9

Number_Bonds 142

Rotat_Bonds 25

Unbranched_Chain 5

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 6.6

logP 9.6064

PSA 301.86

MR 292.944

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.03585

PM7_Total_Energy_ev -13486.71579

PM7_Electronic_Energy_ev -208954.0191

PM7_Dipole_Debye 10.57949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev -1.407

PM7_COSMO_Area_square_ang 758.96

PM7_COSMO_Volue_cubic_ang 1318.8

PM7_Electron_Affinity_ev 1.407

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -5.3465

PM7_Electronigativity_ev 5.3465

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 3.6280063777129077

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-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)c3cnc4n3cc(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(cn2)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)/f/h58,60,63H

InChI_3D 1S/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)/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:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.6373,6.7121,0;2.3035,7.4579,0;1.9446,5.7605,0;10.4399,-1.7852,0;8.7904,-1.2473,0;3.287,7.25,0;10.7515,-.8295,0;9.102,-.2916,0;-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;9.1487,-4.5596,0;9.461,-1.9892,0;2.9281,5.5526,0;-.8675,1.5033,0;3.6043,6.2963,0;10.0842,-.0779,0;-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;9.151,-2.94,0;8.1986,-3.2451,0;-2.6068,2.5009,0;3.2354,4.6009,0;3.2346,2.9811,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;4.5826,6.0895,0;11.6825,2.0305,0;11.5827,5.3578,0;10.1428,5.7992,0;13.1372,3.2848,0;13.3094,4.8976,0;12.225,3.6943,0;13.8077,4.0288,0;7.3912,-2.6551,0;12.2032,8.293,0;12.9747,7.1078,0;11.018,7.5214,0;-3.4838,3.9945,0;10.3942,.8729,0;9.1644,6.006,0;8.1861,6.2128,0;7.2077,6.4197,0;6.2293,6.6265,0;11.7895,6.3362,0;11.9963,7.3146,0;-1.7416,3.0124,0;2.6938,-.3126,0;8.1972,-4.2465,0;4.187,4.2887,0;4.1866,3.2872,0;1.736,1.0058,0;12.3266,4.6895,0;-4.1129,.6119,0;5.2509,6.8333,0;10.7041,1.8236,0;10.8111,6.5431,0;4.8927,5.1387,0;12.3509,1.2867,0;10.632,5.0478,0;10.4529,4.8485,0;-5.1071,-.3939,0;-3.1071,-.3823,0;2.6442,3.7887,0;15.2256,5.0545,0;-3.4765,2.9946,0;-4.0838,-4.3984,0;-2.3662,-1.3882,0;9.7405,-3.748,0;-4.1071,-.3881,0;1.1481,6.8155,0;2.1478,7.9331,0;1.6099,5.389,0;10.7736,-2.1576,0;8.3014,-1.3515,0;3.62,7.623,0;11.241,-.7275,0;8.7667,.0793,0;-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;9.3019,-5.0355,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;13.5414,2.9904,0;12.8863,2.8524,0;13.1556,5.3734,0;13.7666,5.1,0;11.7358,3.7978,0;14.1418,3.6568,0;7.0962,-3.0588,0;7.6862,-2.2514,0;6.9875,-2.3601,0;11.714,8.3964,0;12.6924,8.1896,0;12.3066,8.7822,0;13.0781,7.597,0;12.8713,6.6186,0;13.4639,7.0044,0;10.9145,7.0322,0;11.1214,8.0106,0;10.5288,7.6248,0;-2.9838,3.9982,0;-3.9838,3.9909,0;-3.4875,4.4945,0;10.8695,.7179,0;9.9188,1.0279,0;9.061,5.5168,0;9.2679,6.4952,0;8.0827,5.7237,0;8.2895,6.702,0;7.1043,5.9305,0;7.3111,6.9089,0;6.1259,6.1373,0;6.3327,7.1157,0;12.2787,6.2328,0;-4.5474,.8594,0;5.0959,7.3087,0;10.37,2.1955,0;10.6561,7.0184,0;15.6819,4.8502,0;

Duplicates CHEMBL5189865_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189865_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189865_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189865_p0.sdf

Formula	C₅₅H₅₅F₂N₁₁O₉S₂
MW	1116.23
InChIKey	NRZAMMZEZXPWOJ-GSHQXXJYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	79
Number_Rings	9
Number_Bonds	142
Rotat_Bonds	25
Unbranched_Chain	5
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	6.6
logP	9.6064
PSA	301.86
MR	292.944
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.03585
PM7_Total_Energy_ev	-13486.71579
PM7_Electronic_Energy_ev	-208954.0191
PM7_Dipole_Debye	10.57949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	-1.407
PM7_COSMO_Area_square_ang	758.96
PM7_COSMO_Volue_cubic_ang	1318.8
PM7_Electron_Affinity_ev	1.407
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-5.3465
PM7_Electronigativity_ev	5.3465
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	3.6280063777129077
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-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)c3cnc4n3cc(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(cn2)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)/f/h58,60,63H
InChI_3D	1S/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)/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:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.6373,6.7121,0;2.3035,7.4579,0;1.9446,5.7605,0;10.4399,-1.7852,0;8.7904,-1.2473,0;3.287,7.25,0;10.7515,-.8295,0;9.102,-.2916,0;-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;9.1487,-4.5596,0;9.461,-1.9892,0;2.9281,5.5526,0;-.8675,1.5033,0;3.6043,6.2963,0;10.0842,-.0779,0;-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;9.151,-2.94,0;8.1986,-3.2451,0;-2.6068,2.5009,0;3.2354,4.6009,0;3.2346,2.9811,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;4.5826,6.0895,0;11.6825,2.0305,0;11.5827,5.3578,0;10.1428,5.7992,0;13.1372,3.2848,0;13.3094,4.8976,0;12.225,3.6943,0;13.8077,4.0288,0;7.3912,-2.6551,0;12.2032,8.293,0;12.9747,7.1078,0;11.018,7.5214,0;-3.4838,3.9945,0;10.3942,.8729,0;9.1644,6.006,0;8.1861,6.2128,0;7.2077,6.4197,0;6.2293,6.6265,0;11.7895,6.3362,0;11.9963,7.3146,0;-1.7416,3.0124,0;2.6938,-.3126,0;8.1972,-4.2465,0;4.187,4.2887,0;4.1866,3.2872,0;1.736,1.0058,0;12.3266,4.6895,0;-4.1129,.6119,0;5.2509,6.8333,0;10.7041,1.8236,0;10.8111,6.5431,0;4.8927,5.1387,0;12.3509,1.2867,0;10.632,5.0478,0;10.4529,4.8485,0;-5.1071,-.3939,0;-3.1071,-.3823,0;2.6442,3.7887,0;15.2256,5.0545,0;-3.4765,2.9946,0;-4.0838,-4.3984,0;-2.3662,-1.3882,0;9.7405,-3.748,0;-4.1071,-.3881,0;1.1481,6.8155,0;2.1478,7.9331,0;1.6099,5.389,0;10.7736,-2.1576,0;8.3014,-1.3515,0;3.62,7.623,0;11.241,-.7275,0;8.7667,.0793,0;-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;9.3019,-5.0355,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;13.5414,2.9904,0;12.8863,2.8524,0;13.1556,5.3734,0;13.7666,5.1,0;11.7358,3.7978,0;14.1418,3.6568,0;7.0962,-3.0588,0;7.6862,-2.2514,0;6.9875,-2.3601,0;11.714,8.3964,0;12.6924,8.1896,0;12.3066,8.7822,0;13.0781,7.597,0;12.8713,6.6186,0;13.4639,7.0044,0;10.9145,7.0322,0;11.1214,8.0106,0;10.5288,7.6248,0;-2.9838,3.9982,0;-3.9838,3.9909,0;-3.4875,4.4945,0;10.8695,.7179,0;9.9188,1.0279,0;9.061,5.5168,0;9.2679,6.4952,0;8.0827,5.7237,0;8.2895,6.702,0;7.1043,5.9305,0;7.3111,6.9089,0;6.1259,6.1373,0;6.3327,7.1157,0;12.2787,6.2328,0;-4.5474,.8594,0;5.0959,7.3087,0;10.37,2.1955,0;10.6561,7.0184,0;15.6819,4.8502,0;
Duplicates	CHEMBL5189865_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189865_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189865_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189865_p0.sdf