CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186819_t1 (2528685)

Formula C₄₆H₅₆FN₇O₆S

MW 854.05

InChIKey AXUDKGYNLKCUJZ-WHWHYOJZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 61

Number_Rings 6

Number_Bonds 122

Rotat_Bonds 23

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 6.66

logP 6.3102

PSA 220.78

MR 241.07

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.50596

PM7_Total_Energy_ev -10124.14468

PM7_Electronic_Energy_ev -140253.36818

PM7_Dipole_Debye 3.03712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.871

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 685.16

PM7_COSMO_Volue_cubic_ang 1060.14

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 7.871

PM7_Energy_Gap_ev 7.132

PM7_Global_Hardness_ev 3.566

PM7_Global_Softness_ev 0.28042624789680315

PM7_Chemical_Potential_ev -4.305

PM7_Electronigativity_ev 4.305

PM7_Back_Donation_Energy_ev -0.8915

PM7_Electrophilicity_ev 2.598573331463825

OPENEYE_Name (5~{E})-5-[(5-fluoro-2-hydroxy-1~{H}-indol-3-yl)methylene]-~{N}-[8-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-8-oxo-octyl]-4-methyl-2-methylene-pyrrole-3-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCNC(=O)c4c(c(=Cc5c6cc(ccc6[nH]c5O)F)[nH]c4=C)C)O

Canonical_SMILES CC([C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O)NC(=O)CCCCCCCNC(=O)c1c(=C)[nH]/c(=C/c2c(O)[nH]c3c2cc(F)cc3)/c1C)(C)C

InChI 1/C46H56FN7O6S/c1-26-36(22-34-33-20-31(47)17-18-35(33)52-42(34)57)51-27(2)39(26)44(59)48-19-11-9-7-8-10-12-38(56)53-41(46(4,5)6)45(60)54-24-32(55)21-37(54)43(58)49-23-29-13-15-30(16-14-29)40-28(3)50-25-61-40/h13-18,20,22,25,32,37,41,51-52,55,57H,2,7-12,19,21,23-24H2,1,3-6H3,(H,48,59)(H,49,58)(H,53,56)/f/h48-49,53H

InChI_3D 1S/C46H56FN7O6S/c1-26-36(22-34-33-20-31(47)17-18-35(33)52-42(34)57)51-27(2)39(26)44(59)48-19-11-9-7-8-10-12-38(56)53-41(46(4,5)6)45(60)54-24-32(55)21-37(54)43(58)49-23-29-13-15-30(16-14-29)40-28(3)50-25-61-40/h13-18,20,22,25,32,37,41,51-52,55,57H,2,7-12,19,21,23-24H2,1,3-6H3,(H,48,59)(H,49,58)(H,53,56)/b36-22+/t32-,37+,41-/m1/s1

AuxInfo 1/1/N:31,33,32,34,35,36,41,40,42,39,43,38,3,4,1,2,6,5,44,7,27,22,37,28,8,13,19,18,12,9,15,30,10,20,14,17,29,26,11,16,45,21,24,23,25,46,60,51,52,47,48,49,53,50,59,58,54,56,55,57,61/E:(4,5,6)(13,14)(15,16)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s7;;s3d4;d11;s5d10;s6d7;s9;s13;d16;s11;s10;d20;w17s20;s11;;;;;;s24s27;s27s28;s13;s18;d19;;;;s12;s26;s38;s39;s40;s41;s42;s43;s25;s34s35s36s45;d8s18;s17s19;s14s21;s25s28s29;s23s44;s24s37;s26s45;s21;d23;d24;d25;d26;s30;s15;s8s16;s1;s2;s3;s4;s5;s6;s7;s8;s22;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;s49;s51;s52;s53;s54;s59;/rC:18.5444,-6.5377,0;17.2527,-5.3793,0;17.8733,-7.286,0;16.5816,-6.1276,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;19.5548,-3.363,0;18.2307,-5.5881,0;1.736,-.0012,0;6.1189,-2.4388,0;16.8885,-7.0848,0;5.1228,-2.5421,0;1.736,1.0058,0;;18.8984,-4.8436,0;4.7145,-1.6275,0;19.8928,-4.9492,0;6.3257,-1.4605,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;6.788,-3.1821,0;15.8641,-9.5242,0;12.9341,-11.1042,0;11.831,-10.079,0;15.507,-11.4115,0;14.1973,-12.3682,0;14.6957,-10.827,0;15.1989,-12.3644,0;4.6226,-3.408,0;20.3931,-5.8151,0;7.24,-1.0555,0;10.7044,-13.1113,0;12.1167,-13.1855,0;10.7786,-11.699,0;16.2208,-7.8293,0;11.162,-9.3358,0;10.493,-8.5925,0;9.8239,-7.8493,0;9.1549,-7.106,0;8.4859,-6.3628,0;7.8169,-5.6196,0;7.1478,-4.8763,0;12.1909,-11.7732,0;11.4477,-12.4423,0;20.2987,-4.0337,0;5.4618,-.9561,0;2.6938,1.3169,0;13.8852,-11.4134,0;6.4788,-4.1331,0;15.5532,-8.5738,0;11.5219,-11.03,0;4.2858,.5024,0;7.7661,-2.9743,0;16.8426,-9.7302,0;12.7264,-10.126,0;12.8092,-9.8712,0;15.0212,-14.1054,0;-.8653,-.5013,0;18.6855,-3.8663,0;19.0338,-6.6399,0;17.098,-4.9039,0;18.0301,-7.7608,0;16.0926,-6.0232,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;19.6069,-2.8657,0;2.6682,-1.6351,0;15.9642,-11.6138,0;15.7557,-10.9777,0;13.7085,-12.4734,0;14.2511,-12.8653,0;14.3611,-10.4554,0;15.6882,-12.4673,0;5.0555,-3.6581,0;4.3725,-3.8409,0;4.1896,-3.1579,0;20.826,-5.565,0;19.9601,-6.0652,0;20.6432,-6.248,0;7.6439,-1.3501,0;7.2932,-.5583,0;10.3699,-12.7397,0;11.0389,-13.4829,0;10.3328,-13.4458,0;11.7451,-13.52,0;12.4883,-12.851,0;12.4512,-13.5571,0;11.1503,-11.3645,0;10.407,-12.0336,0;10.4441,-11.3274,0;16.5931,-8.1631,0;15.8486,-7.4955,0;11.5336,-9.0012,0;10.7904,-9.6703,0;10.8646,-8.258,0;10.1214,-8.927,0;10.1956,-7.5148,0;9.4523,-8.1838,0;9.5265,-6.7715,0;8.7833,-7.4406,0;8.8575,-6.0283,0;8.1143,-6.6973,0;8.1885,-5.2851,0;7.4452,-5.9541,0;7.5195,-4.5418,0;6.7762,-5.2108,0;12.5254,-12.1449,0;5.411,-.4587,0;2.8483,1.7924,0;5.9897,-4.237,0;15.0639,-8.4708,0;11.0328,-11.1339,0;4.5358,.9354,0;15.4265,-14.3981,0;

Duplicates CHEMBL5186819_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186819_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186819_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186819_t1.sdf

Formula	C₄₆H₅₆FN₇O₆S
MW	854.05
InChIKey	AXUDKGYNLKCUJZ-WHWHYOJZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	61
Number_Rings	6
Number_Bonds	122
Rotat_Bonds	23
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	6.66
logP	6.3102
PSA	220.78
MR	241.07
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.50596
PM7_Total_Energy_ev	-10124.14468
PM7_Electronic_Energy_ev	-140253.36818
PM7_Dipole_Debye	3.03712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.871
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	685.16
PM7_COSMO_Volue_cubic_ang	1060.14
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	7.871
PM7_Energy_Gap_ev	7.132
PM7_Global_Hardness_ev	3.566
PM7_Global_Softness_ev	0.28042624789680315
PM7_Chemical_Potential_ev	-4.305
PM7_Electronigativity_ev	4.305
PM7_Back_Donation_Energy_ev	-0.8915
PM7_Electrophilicity_ev	2.598573331463825
OPENEYE_Name	(5~{E})-5-[(5-fluoro-2-hydroxy-1~{H}-indol-3-yl)methylene]-~{N}-[8-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-8-oxo-octyl]-4-methyl-2-methylene-pyrrole-3-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCNC(=O)c4c(c(=Cc5c6cc(ccc6[nH]c5O)F)[nH]c4=C)C)O
Canonical_SMILES	CC([C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O)NC(=O)CCCCCCCNC(=O)c1c(=C)[nH]/c(=C/c2c(O)[nH]c3c2cc(F)cc3)/c1C)(C)C
InChI	1/C46H56FN7O6S/c1-26-36(22-34-33-20-31(47)17-18-35(33)52-42(34)57)51-27(2)39(26)44(59)48-19-11-9-7-8-10-12-38(56)53-41(46(4,5)6)45(60)54-24-32(55)21-37(54)43(58)49-23-29-13-15-30(16-14-29)40-28(3)50-25-61-40/h13-18,20,22,25,32,37,41,51-52,55,57H,2,7-12,19,21,23-24H2,1,3-6H3,(H,48,59)(H,49,58)(H,53,56)/f/h48-49,53H
InChI_3D	1S/C46H56FN7O6S/c1-26-36(22-34-33-20-31(47)17-18-35(33)52-42(34)57)51-27(2)39(26)44(59)48-19-11-9-7-8-10-12-38(56)53-41(46(4,5)6)45(60)54-24-32(55)21-37(54)43(58)49-23-29-13-15-30(16-14-29)40-28(3)50-25-61-40/h13-18,20,22,25,32,37,41,51-52,55,57H,2,7-12,19,21,23-24H2,1,3-6H3,(H,48,59)(H,49,58)(H,53,56)/b36-22+/t32-,37+,41-/m1/s1
AuxInfo	1/1/N:31,33,32,34,35,36,41,40,42,39,43,38,3,4,1,2,6,5,44,7,27,22,37,28,8,13,19,18,12,9,15,30,10,20,14,17,29,26,11,16,45,21,24,23,25,46,60,51,52,47,48,49,53,50,59,58,54,56,55,57,61/E:(4,5,6)(13,14)(15,16)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s7;;s3d4;d11;s5d10;s6d7;s9;s13;d16;s11;s10;d20;w17s20;s11;;;;;;s24s27;s27s28;s13;s18;d19;;;;s12;s26;s38;s39;s40;s41;s42;s43;s25;s34s35s36s45;d8s18;s17s19;s14s21;s25s28s29;s23s44;s24s37;s26s45;s21;d23;d24;d25;d26;s30;s15;s8s16;s1;s2;s3;s4;s5;s6;s7;s8;s22;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;s49;s51;s52;s53;s54;s59;/rC:18.5444,-6.5377,0;17.2527,-5.3793,0;17.8733,-7.286,0;16.5816,-6.1276,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;19.5548,-3.363,0;18.2307,-5.5881,0;1.736,-.0012,0;6.1189,-2.4388,0;16.8885,-7.0848,0;5.1228,-2.5421,0;1.736,1.0058,0;;18.8984,-4.8436,0;4.7145,-1.6275,0;19.8928,-4.9492,0;6.3257,-1.4605,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;6.788,-3.1821,0;15.8641,-9.5242,0;12.9341,-11.1042,0;11.831,-10.079,0;15.507,-11.4115,0;14.1973,-12.3682,0;14.6957,-10.827,0;15.1989,-12.3644,0;4.6226,-3.408,0;20.3931,-5.8151,0;7.24,-1.0555,0;10.7044,-13.1113,0;12.1167,-13.1855,0;10.7786,-11.699,0;16.2208,-7.8293,0;11.162,-9.3358,0;10.493,-8.5925,0;9.8239,-7.8493,0;9.1549,-7.106,0;8.4859,-6.3628,0;7.8169,-5.6196,0;7.1478,-4.8763,0;12.1909,-11.7732,0;11.4477,-12.4423,0;20.2987,-4.0337,0;5.4618,-.9561,0;2.6938,1.3169,0;13.8852,-11.4134,0;6.4788,-4.1331,0;15.5532,-8.5738,0;11.5219,-11.03,0;4.2858,.5024,0;7.7661,-2.9743,0;16.8426,-9.7302,0;12.7264,-10.126,0;12.8092,-9.8712,0;15.0212,-14.1054,0;-.8653,-.5013,0;18.6855,-3.8663,0;19.0338,-6.6399,0;17.098,-4.9039,0;18.0301,-7.7608,0;16.0926,-6.0232,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;19.6069,-2.8657,0;2.6682,-1.6351,0;15.9642,-11.6138,0;15.7557,-10.9777,0;13.7085,-12.4734,0;14.2511,-12.8653,0;14.3611,-10.4554,0;15.6882,-12.4673,0;5.0555,-3.6581,0;4.3725,-3.8409,0;4.1896,-3.1579,0;20.826,-5.565,0;19.9601,-6.0652,0;20.6432,-6.248,0;7.6439,-1.3501,0;7.2932,-.5583,0;10.3699,-12.7397,0;11.0389,-13.4829,0;10.3328,-13.4458,0;11.7451,-13.52,0;12.4883,-12.851,0;12.4512,-13.5571,0;11.1503,-11.3645,0;10.407,-12.0336,0;10.4441,-11.3274,0;16.5931,-8.1631,0;15.8486,-7.4955,0;11.5336,-9.0012,0;10.7904,-9.6703,0;10.8646,-8.258,0;10.1214,-8.927,0;10.1956,-7.5148,0;9.4523,-8.1838,0;9.5265,-6.7715,0;8.7833,-7.4406,0;8.8575,-6.0283,0;8.1143,-6.6973,0;8.1885,-5.2851,0;7.4452,-5.9541,0;7.5195,-4.5418,0;6.7762,-5.2108,0;12.5254,-12.1449,0;5.411,-.4587,0;2.8483,1.7924,0;5.9897,-4.237,0;15.0639,-8.4708,0;11.0328,-11.1339,0;4.5358,.9354,0;15.4265,-14.3981,0;
Duplicates	CHEMBL5186819_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186819_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186819_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186819_t1.sdf