CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188765_p0 (2530764)

Formula C₅₄H₅₃F₂N₁₁O₉S₂

MW 1102.2

InChIKey WOFABKVIDFSZAK-MERWDWPFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 78

Number_Rings 9

Number_Bonds 139

Rotat_Bonds 24

Unbranched_Chain 4

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 6.1

logP 9.2163

PSA 301.86

MR 288.137

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.68767

PM7_Total_Energy_ev -13336.81148

PM7_Electronic_Energy_ev -198332.32506

PM7_Dipole_Debye 11.3128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -1.347

PM7_COSMO_Area_square_ang 783.72

PM7_COSMO_Volue_cubic_ang 1283.04

PM7_Electron_Affinity_ev 1.347

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -5.2245

PM7_Electronigativity_ev 5.2245

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 3.519716344294004

OPENEYE_Name (2~{S},4~{R})-1-[(2~{R})-2-[4-[[3-[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]butanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(cc(c1)C(=O)NCCCC(=O)NC(C(=O)N2CC(CC2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O)C(C)(C)C)c5nnc(o5)c6cnc7n6cc(cc7)c8cc(c(nc8)OC)NS(=O)(=O)c9ccc(cc9F)F

Canonical_SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(cc1F)F)c1ccc2n(c1)c(cn2)c1nnc(o1)c1cccc(c1)C(=O)NCCCC(=O)N[C@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O

InChI 1/C54H53F2N11O9S2/c1-30-46(77-29-61-30)32-13-11-31(12-14-32)24-59-49(71)41-23-38(68)28-67(41)53(72)47(54(2,3)4)62-45(69)10-7-19-57-48(70)33-8-6-9-34(20-33)50-63-64-52(76-50)42-26-58-44-18-15-35(27-66(42)44)36-21-40(51(75-5)60-25-36)65-78(73,74)43-17-16-37(55)22-39(43)56/h6,8-9,11-18,20-22,25-27,29,38,41,47,65,68H,7,10,19,23-24,28H2,1-5H3,(H,57,70)(H,59,71)(H,62,69)/f/h57,59,62H

InChI_3D 1S/C54H53F2N11O9S2/c1-30-46(77-29-61-30)32-13-11-31(12-14-32)24-59-49(71)41-23-38(68)28-67(41)53(72)47(54(2,3)4)62-45(69)10-7-19-57-48(70)33-8-6-9-34(20-33)50-63-64-52(76-50)42-26-58-44-18-15-35(27-66(42)44)36-21-40(51(75-5)60-25-36)65-78(73,74)43-17-16-37(55)22-39(43)56/h6,8-9,11-18,20-22,25-27,29,38,41,47,65,68H,7,10,19,23-24,28H2,1-5H3,(H,57,70)(H,59,71)(H,62,69)/t38-,41+,47+/m1/s1

AuxInfo 1/1/N:44,45,46,47,48,1,51,5,2,50,6,7,3,4,33,8,9,32,52,10,11,12,40,49,13,14,34,41,15,27,20,16,19,17,35,18,22,43,23,21,42,25,24,31,39,26,53,36,37,29,28,30,38,54,75,76,63,56,64,55,57,65,58,59,62,60,61,73,69,66,67,68,70,71,74,72,77,78/E:(2,3,4)(11,12)(13,14)(73,74)/F:m/E:m/CRV:78.6/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;;;;;;s3d4;s2d10;d11s13;d5s10;s6d7;s11;s8d12;s12;s9d23;d14;s16;d26;d21;s17;s25;;s31;d32;;s18s33d34;s19;;;;;;s37s40;s40s41;s27;;;;;s20;s39;s50;s51;s38;s45s46s47s53;d13s28;s14d31;d15s27;d29;d30s58;s25s31s34;s38s41s42;s21;s36s52;s37s49;s39s53;d36;d37;d38;d39;;;s29s30;s43;s28s48;s22;s23;s15s26;s24s62d70d71;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;s62;s63;s64;s65;s73;/rC:1.4074,6.0007,0;1.7188,5.0504,0;3.7736,15.9153,0;4.791,17.3207,0;2.0803,6.7475,0;4.5878,15.3259,0;5.6052,16.7313,0;-4.96,-2.906,0;-4.9658,-1.9008,0;3.3692,5.586,0;-1.7328,1.002,0;-3.225,-2.8959,0;-.8719,2.5085,0;3.2858,.5022,0;2.1145,18.8044,0;3.8793,16.9098,0;2.6963,4.8393,0;-.8675,1.5033,0;3.0646,6.5439,0;5.5078,15.7309,0;-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;3.0693,17.4961,0;2.1197,17.1826,0;-2.6068,2.5009,0;3.0036,3.8876,0;3.0029,2.2678,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.7341,7.2868,0;7.025,13.5634,0;8.2944,11.254,0;7.3898,10.05,0;8.3318,13.8449,0;9.4199,12.6421,0;7.8351,12.977,0;9.3116,13.6378,0;1.8139,16.2305,0;10.5231,9.2457,0;10.4496,10.658,0;9.1108,9.1723,0;-3.4838,3.9945,0;6.3178,15.1445,0;6.7204,9.3071,0;6.051,8.5642,0;5.3816,7.8214,0;9.0373,10.5846,0;9.7802,9.9151,0;-1.7416,3.0124,0;2.6938,-.3126,0;1.5293,17.9915,0;3.9552,3.5754,0;3.9548,2.5739,0;1.736,1.0058,0;8.5027,12.2321,0;-4.1129,.6119,0;4.7121,7.0785,0;7.1278,14.5581,0;8.3679,9.8417,0;3.4254,8.238,0;6.1122,13.1551,0;7.3433,10.9454,0;7.0812,11.0012,0;-5.1071,-.3939,0;-3.1071,-.3823,0;2.4124,3.0754,0;11.0616,13.6426,0;-3.4765,2.9946,0;-4.0838,-4.3984,0;-2.3662,-1.3882,0;3.0706,18.4964,0;-4.1071,-.3881,0;.9182,6.1042,0;1.3841,4.679,0;3.3169,15.7118,0;4.8417,17.8182,0;1.9246,7.2226,0;4.535,14.8287,0;6.061,16.9368,0;-5.3911,-3.1591,0;-5.401,-1.6546,0;3.8579,5.4804,0;-1.7306,.502,0;-2.7909,-3.144,0;-.4392,2.7591,0;3.7858,.5022,0;1.9584,19.2794,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;8.4853,14.3207,0;7.8744,14.0469,0;9.5754,12.1669,0;9.9086,12.7474,0;7.5004,12.6056,0;9.3629,14.1351,0;2.29,16.0776,0;1.3379,16.3833,0;1.661,15.7544,0;10.1884,8.8743,0;10.8578,9.6172,0;10.8945,8.911,0;10.8211,10.3233,0;10.0782,10.9927,0;10.7843,11.0295,0;8.7393,9.507,0;9.4822,8.8376,0;8.7761,8.8008,0;-2.9838,3.9982,0;-3.9838,3.9909,0;-3.4875,4.4945,0;6.0246,14.7395,0;6.611,15.5495,0;6.349,9.6418,0;7.0918,8.9724,0;5.6795,8.899,0;6.4224,8.2295,0;5.0101,8.1561,0;5.753,7.4866,0;9.372,10.956,0;-4.5474,.8594,0;4.8665,6.6029,0;7.5843,14.7623,0;8.5222,9.3661,0;11.3104,14.0763,0;

Duplicates CHEMBL5188765_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188765_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188765_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188765_p0.sdf

Formula	C₅₄H₅₃F₂N₁₁O₉S₂
MW	1102.2
InChIKey	WOFABKVIDFSZAK-MERWDWPFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	78
Number_Rings	9
Number_Bonds	139
Rotat_Bonds	24
Unbranched_Chain	4
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	6.1
logP	9.2163
PSA	301.86
MR	288.137
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.68767
PM7_Total_Energy_ev	-13336.81148
PM7_Electronic_Energy_ev	-198332.32506
PM7_Dipole_Debye	11.3128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-1.347
PM7_COSMO_Area_square_ang	783.72
PM7_COSMO_Volue_cubic_ang	1283.04
PM7_Electron_Affinity_ev	1.347
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-5.2245
PM7_Electronigativity_ev	5.2245
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	3.519716344294004
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{R})-2-[4-[[3-[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]butanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc(c1)C(=O)NCCCC(=O)NC(C(=O)N2CC(CC2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O)C(C)(C)C)c5nnc(o5)c6cnc7n6cc(cc7)c8cc(c(nc8)OC)NS(=O)(=O)c9ccc(cc9F)F
Canonical_SMILES	COc1ncc(cc1NS(=O)(=O)c1ccc(cc1F)F)c1ccc2n(c1)c(cn2)c1nnc(o1)c1cccc(c1)C(=O)NCCCC(=O)N[C@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O
InChI	1/C54H53F2N11O9S2/c1-30-46(77-29-61-30)32-13-11-31(12-14-32)24-59-49(71)41-23-38(68)28-67(41)53(72)47(54(2,3)4)62-45(69)10-7-19-57-48(70)33-8-6-9-34(20-33)50-63-64-52(76-50)42-26-58-44-18-15-35(27-66(42)44)36-21-40(51(75-5)60-25-36)65-78(73,74)43-17-16-37(55)22-39(43)56/h6,8-9,11-18,20-22,25-27,29,38,41,47,65,68H,7,10,19,23-24,28H2,1-5H3,(H,57,70)(H,59,71)(H,62,69)/f/h57,59,62H
InChI_3D	1S/C54H53F2N11O9S2/c1-30-46(77-29-61-30)32-13-11-31(12-14-32)24-59-49(71)41-23-38(68)28-67(41)53(72)47(54(2,3)4)62-45(69)10-7-19-57-48(70)33-8-6-9-34(20-33)50-63-64-52(76-50)42-26-58-44-18-15-35(27-66(42)44)36-21-40(51(75-5)60-25-36)65-78(73,74)43-17-16-37(55)22-39(43)56/h6,8-9,11-18,20-22,25-27,29,38,41,47,65,68H,7,10,19,23-24,28H2,1-5H3,(H,57,70)(H,59,71)(H,62,69)/t38-,41+,47+/m1/s1
AuxInfo	1/1/N:44,45,46,47,48,1,51,5,2,50,6,7,3,4,33,8,9,32,52,10,11,12,40,49,13,14,34,41,15,27,20,16,19,17,35,18,22,43,23,21,42,25,24,31,39,26,53,36,37,29,28,30,38,54,75,76,63,56,64,55,57,65,58,59,62,60,61,73,69,66,67,68,70,71,74,72,77,78/E:(2,3,4)(11,12)(13,14)(73,74)/F:m/E:m/CRV:78.6/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;;;;;;s3d4;s2d10;d11s13;d5s10;s6d7;s11;s8d12;s12;s9d23;d14;s16;d26;d21;s17;s25;;s31;d32;;s18s33d34;s19;;;;;;s37s40;s40s41;s27;;;;;s20;s39;s50;s51;s38;s45s46s47s53;d13s28;s14d31;d15s27;d29;d30s58;s25s31s34;s38s41s42;s21;s36s52;s37s49;s39s53;d36;d37;d38;d39;;;s29s30;s43;s28s48;s22;s23;s15s26;s24s62d70d71;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;s62;s63;s64;s65;s73;/rC:1.4074,6.0007,0;1.7188,5.0504,0;3.7736,15.9153,0;4.791,17.3207,0;2.0803,6.7475,0;4.5878,15.3259,0;5.6052,16.7313,0;-4.96,-2.906,0;-4.9658,-1.9008,0;3.3692,5.586,0;-1.7328,1.002,0;-3.225,-2.8959,0;-.8719,2.5085,0;3.2858,.5022,0;2.1145,18.8044,0;3.8793,16.9098,0;2.6963,4.8393,0;-.8675,1.5033,0;3.0646,6.5439,0;5.5078,15.7309,0;-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;3.0693,17.4961,0;2.1197,17.1826,0;-2.6068,2.5009,0;3.0036,3.8876,0;3.0029,2.2678,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.7341,7.2868,0;7.025,13.5634,0;8.2944,11.254,0;7.3898,10.05,0;8.3318,13.8449,0;9.4199,12.6421,0;7.8351,12.977,0;9.3116,13.6378,0;1.8139,16.2305,0;10.5231,9.2457,0;10.4496,10.658,0;9.1108,9.1723,0;-3.4838,3.9945,0;6.3178,15.1445,0;6.7204,9.3071,0;6.051,8.5642,0;5.3816,7.8214,0;9.0373,10.5846,0;9.7802,9.9151,0;-1.7416,3.0124,0;2.6938,-.3126,0;1.5293,17.9915,0;3.9552,3.5754,0;3.9548,2.5739,0;1.736,1.0058,0;8.5027,12.2321,0;-4.1129,.6119,0;4.7121,7.0785,0;7.1278,14.5581,0;8.3679,9.8417,0;3.4254,8.238,0;6.1122,13.1551,0;7.3433,10.9454,0;7.0812,11.0012,0;-5.1071,-.3939,0;-3.1071,-.3823,0;2.4124,3.0754,0;11.0616,13.6426,0;-3.4765,2.9946,0;-4.0838,-4.3984,0;-2.3662,-1.3882,0;3.0706,18.4964,0;-4.1071,-.3881,0;.9182,6.1042,0;1.3841,4.679,0;3.3169,15.7118,0;4.8417,17.8182,0;1.9246,7.2226,0;4.535,14.8287,0;6.061,16.9368,0;-5.3911,-3.1591,0;-5.401,-1.6546,0;3.8579,5.4804,0;-1.7306,.502,0;-2.7909,-3.144,0;-.4392,2.7591,0;3.7858,.5022,0;1.9584,19.2794,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;8.4853,14.3207,0;7.8744,14.0469,0;9.5754,12.1669,0;9.9086,12.7474,0;7.5004,12.6056,0;9.3629,14.1351,0;2.29,16.0776,0;1.3379,16.3833,0;1.661,15.7544,0;10.1884,8.8743,0;10.8578,9.6172,0;10.8945,8.911,0;10.8211,10.3233,0;10.0782,10.9927,0;10.7843,11.0295,0;8.7393,9.507,0;9.4822,8.8376,0;8.7761,8.8008,0;-2.9838,3.9982,0;-3.9838,3.9909,0;-3.4875,4.4945,0;6.0246,14.7395,0;6.611,15.5495,0;6.349,9.6418,0;7.0918,8.9724,0;5.6795,8.899,0;6.4224,8.2295,0;5.0101,8.1561,0;5.753,7.4866,0;9.372,10.956,0;-4.5474,.8594,0;4.8665,6.6029,0;7.5843,14.7623,0;8.5222,9.3661,0;11.3104,14.0763,0;
Duplicates	CHEMBL5188765_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188765_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188765_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188765_p0.sdf