CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193703 (2536230)

Formula C₄₅H₅₇FN₆O₇S₂

MW 877.1

InChIKey TXKLPGJQQIGTBH-CUTIWVMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 61

Number_Rings 7

Number_Bonds 124

Rotat_Bonds 23

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 13

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.62

logP 7.4925

PSA 211.93

MR 242.739

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.94529

PM7_Total_Energy_ev -10299.3665

PM7_Electronic_Energy_ev -137078.14505

PM7_Dipole_Debye 3.75257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.252

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 739.52

PM7_COSMO_Volue_cubic_ang 1074.4

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 8.252

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -4.527

PM7_Electronigativity_ev 4.527

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 2.7508361073825505

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)-2-[6-[4-(2-morpholinothiazol-4-yl)phenoxy]hexoxy]phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(c(cc1c2c(ncs2)C)OCCCCCCOc3ccc(cc3)c4csc(n4)N5CCOCC5)CNC(=O)C6CC(CN6C(=O)C(C(C)(C)C)NC(=O)C7(CC7)F)O

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1OCCCCCCOc1ccc(cc1)c1csc(n1)N1CCOCC1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NC(=O)C1(F)CC1

InChI 1/C45H57FN6O7S2/c1-29-38(61-28-48-29)31-9-10-32(25-47-40(54)36-24-33(53)26-52(36)41(55)39(44(2,3)4)50-42(56)45(46)15-16-45)37(23-31)59-20-8-6-5-7-19-58-34-13-11-30(12-14-34)35-27-60-43(49-35)51-17-21-57-22-18-51/h9-14,23,27-28,33,36,39,53H,5-8,15-22,24-26H2,1-4H3,(H,47,54)(H,50,56)/f/h47,50H

InChI_3D 1S/C45H57FN6O7S2/c1-29-38(61-28-48-29)31-9-10-32(25-47-40(54)36-24-33(53)26-52(36)41(55)39(44(2,3)4)50-42(56)45(46)15-16-45)37(23-31)59-20-8-6-5-7-19-58-34-13-11-30(12-14-34)35-27-60-43(49-35)51-17-21-57-22-18-51/h9-14,23,27-28,33,36,39,53H,5-8,15-22,24-26H2,1-4H3,(H,47,54)(H,50,56)/t33-,36+,39-/m1/s1

AuxInfo 1/1/N:33,34,35,36,38,39,40,41,1,4,2,3,5,6,22,23,25,26,42,43,28,29,7,24,37,27,8,9,17,10,11,12,31,13,15,30,14,16,44,19,21,20,18,45,32,59,50,46,47,51,48,49,56,52,54,53,55,57,58,60,61/E:(2,3,4)(11,12)(13,14)(15,16)(17,18)(21,22)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s2d3;s1d7;s4;s5d6;s7d12;d8s10;s11;d16;;;;;;s22;;;;;s25;s26;s19s24;s24s27;s20s22s23;s17;;;;s12;;s38;s38;s39;s40;s41;s21;s34s35s36s44;d9s17;s15d18;s18s25s26;s21s27s30;s19s37;s20s44;d19;d20;d21;s28s29;s31;s13s42;s14s43;s32;s8s18;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;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;s50;s51;s56;/rC:2.9126,-13.9164,0;2.9511,-3.7414,0;1.5475,-4.7612,0;3.825,-14.3258,0;3.542,-4.5546,0;2.1383,-5.5745,0;3.6184,-12.3313,0;.3691,-3.0385,0;.6854,-11.4352,0;1.9569,-3.8488,0;2.8052,-12.9221,0;4.6382,-13.7349,0;3.1386,-5.4753,0;4.539,-12.7347,0;1.3691,-3.0398,0;1.891,-12.5167,0;1.0272,-13.0206,0;.8675,-1.4975,0;7.2736,-13.9684,0;9.0294,-17.6413,0;9.6703,-16.2785,0;7.5851,-18.158,0;7.7534,-19.1438,0;9.1801,-13.7342,0;;1.735,0,0;10.49,-14.6906,0;0,1.0052,0;1.735,1.0052,0;8.8702,-14.6849,0;10.1816,-13.7377,0;8.5251,-18.5048,0;.9259,-14.0155,0;12.2608,-17.7917,0;11.9017,-16.4238,0;10.8929,-18.1508,0;5.5505,-14.1444,0;4.9299,-8.1688,0;5.0345,-9.1633,0;4.8254,-7.1743,0;5.139,-10.1579,0;4.7209,-6.1798,0;5.2435,-11.1524,0;10.5338,-16.7829,0;11.3973,-17.2873,0;.2818,-12.3519,0;1.6773,-2.087,0;.8675,-.4975,0;9.6754,-15.2786,0;6.4629,-14.5538,0;10.0294,-17.6464,0;7.172,-12.9736,0;8.5338,-16.7728,0;8.8018,-16.7741,0;.8675,1.5129,0;11.8941,-13.3772,0;3.7263,-6.2843,0;5.348,-12.1469,0;9.2874,-19.152,0;.0555,-2.0887,0;1.6846,-11.538,0;2.5081,-14.2103,0;3.1538,-3.2844,0;1.0501,-4.8128,0;3.8765,-14.8231,0;4.0391,-4.5009,0;1.9336,-6.0306,0;3.5647,-11.8342,0;.0759,-3.4435,0;.4341,-11.003,0;7.0851,-18.1555,0;7.6742,-17.6661,0;8.0007,-19.5783,0;7.2825,-19.3121,0;9.2337,-13.2371,0;8.6912,-13.6294,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;10.7389,-15.1243,0;10.9472,-14.4881,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;8.6181,-15.1167,0;10.1307,-13.2403,0;.4284,-13.9648,0;1.4233,-14.0662,0;.8752,-14.5129,0;12.0086,-18.2235,0;12.513,-17.36,0;12.6925,-18.0439,0;12.3334,-16.676,0;11.4699,-16.1717,0;12.1539,-15.9921,0;10.4612,-17.8986,0;11.3246,-18.403,0;10.6407,-18.5825,0;5.3458,-14.6005,0;5.7553,-13.6882,0;4.4327,-8.2211,0;5.4272,-8.1165,0;4.5372,-9.2156,0;5.5317,-9.1111,0;4.3281,-7.2266,0;5.3227,-7.122,0;5.6363,-10.1056,0;4.6417,-10.2101,0;4.6686,-5.6825,0;5.2181,-6.1275,0;5.7408,-11.1001,0;4.7463,-11.2046,0;10.786,-16.3512,0;6.5137,-15.0512,0;10.2772,-18.0807,0;12.0495,-12.902,0;

Duplicates CHEMBL5193703

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193703.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193703.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193703.sdf

Formula	C₄₅H₅₇FN₆O₇S₂
MW	877.1
InChIKey	TXKLPGJQQIGTBH-CUTIWVMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	61
Number_Rings	7
Number_Bonds	124
Rotat_Bonds	23
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	13
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.62
logP	7.4925
PSA	211.93
MR	242.739
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.94529
PM7_Total_Energy_ev	-10299.3665
PM7_Electronic_Energy_ev	-137078.14505
PM7_Dipole_Debye	3.75257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.252
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	739.52
PM7_COSMO_Volue_cubic_ang	1074.4
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	8.252
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-4.527
PM7_Electronigativity_ev	4.527
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	2.7508361073825505
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)-2-[6-[4-(2-morpholinothiazol-4-yl)phenoxy]hexoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(c(cc1c2c(ncs2)C)OCCCCCCOc3ccc(cc3)c4csc(n4)N5CCOCC5)CNC(=O)C6CC(CN6C(=O)C(C(C)(C)C)NC(=O)C7(CC7)F)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1OCCCCCCOc1ccc(cc1)c1csc(n1)N1CCOCC1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NC(=O)C1(F)CC1
InChI	1/C45H57FN6O7S2/c1-29-38(61-28-48-29)31-9-10-32(25-47-40(54)36-24-33(53)26-52(36)41(55)39(44(2,3)4)50-42(56)45(46)15-16-45)37(23-31)59-20-8-6-5-7-19-58-34-13-11-30(12-14-34)35-27-60-43(49-35)51-17-21-57-22-18-51/h9-14,23,27-28,33,36,39,53H,5-8,15-22,24-26H2,1-4H3,(H,47,54)(H,50,56)/f/h47,50H
InChI_3D	1S/C45H57FN6O7S2/c1-29-38(61-28-48-29)31-9-10-32(25-47-40(54)36-24-33(53)26-52(36)41(55)39(44(2,3)4)50-42(56)45(46)15-16-45)37(23-31)59-20-8-6-5-7-19-58-34-13-11-30(12-14-34)35-27-60-43(49-35)51-17-21-57-22-18-51/h9-14,23,27-28,33,36,39,53H,5-8,15-22,24-26H2,1-4H3,(H,47,54)(H,50,56)/t33-,36+,39-/m1/s1
AuxInfo	1/1/N:33,34,35,36,38,39,40,41,1,4,2,3,5,6,22,23,25,26,42,43,28,29,7,24,37,27,8,9,17,10,11,12,31,13,15,30,14,16,44,19,21,20,18,45,32,59,50,46,47,51,48,49,56,52,54,53,55,57,58,60,61/E:(2,3,4)(11,12)(13,14)(15,16)(17,18)(21,22)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s2d3;s1d7;s4;s5d6;s7d12;d8s10;s11;d16;;;;;;s22;;;;;s25;s26;s19s24;s24s27;s20s22s23;s17;;;;s12;;s38;s38;s39;s40;s41;s21;s34s35s36s44;d9s17;s15d18;s18s25s26;s21s27s30;s19s37;s20s44;d19;d20;d21;s28s29;s31;s13s42;s14s43;s32;s8s18;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;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;s50;s51;s56;/rC:2.9126,-13.9164,0;2.9511,-3.7414,0;1.5475,-4.7612,0;3.825,-14.3258,0;3.542,-4.5546,0;2.1383,-5.5745,0;3.6184,-12.3313,0;.3691,-3.0385,0;.6854,-11.4352,0;1.9569,-3.8488,0;2.8052,-12.9221,0;4.6382,-13.7349,0;3.1386,-5.4753,0;4.539,-12.7347,0;1.3691,-3.0398,0;1.891,-12.5167,0;1.0272,-13.0206,0;.8675,-1.4975,0;7.2736,-13.9684,0;9.0294,-17.6413,0;9.6703,-16.2785,0;7.5851,-18.158,0;7.7534,-19.1438,0;9.1801,-13.7342,0;;1.735,0,0;10.49,-14.6906,0;0,1.0052,0;1.735,1.0052,0;8.8702,-14.6849,0;10.1816,-13.7377,0;8.5251,-18.5048,0;.9259,-14.0155,0;12.2608,-17.7917,0;11.9017,-16.4238,0;10.8929,-18.1508,0;5.5505,-14.1444,0;4.9299,-8.1688,0;5.0345,-9.1633,0;4.8254,-7.1743,0;5.139,-10.1579,0;4.7209,-6.1798,0;5.2435,-11.1524,0;10.5338,-16.7829,0;11.3973,-17.2873,0;.2818,-12.3519,0;1.6773,-2.087,0;.8675,-.4975,0;9.6754,-15.2786,0;6.4629,-14.5538,0;10.0294,-17.6464,0;7.172,-12.9736,0;8.5338,-16.7728,0;8.8018,-16.7741,0;.8675,1.5129,0;11.8941,-13.3772,0;3.7263,-6.2843,0;5.348,-12.1469,0;9.2874,-19.152,0;.0555,-2.0887,0;1.6846,-11.538,0;2.5081,-14.2103,0;3.1538,-3.2844,0;1.0501,-4.8128,0;3.8765,-14.8231,0;4.0391,-4.5009,0;1.9336,-6.0306,0;3.5647,-11.8342,0;.0759,-3.4435,0;.4341,-11.003,0;7.0851,-18.1555,0;7.6742,-17.6661,0;8.0007,-19.5783,0;7.2825,-19.3121,0;9.2337,-13.2371,0;8.6912,-13.6294,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;10.7389,-15.1243,0;10.9472,-14.4881,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;8.6181,-15.1167,0;10.1307,-13.2403,0;.4284,-13.9648,0;1.4233,-14.0662,0;.8752,-14.5129,0;12.0086,-18.2235,0;12.513,-17.36,0;12.6925,-18.0439,0;12.3334,-16.676,0;11.4699,-16.1717,0;12.1539,-15.9921,0;10.4612,-17.8986,0;11.3246,-18.403,0;10.6407,-18.5825,0;5.3458,-14.6005,0;5.7553,-13.6882,0;4.4327,-8.2211,0;5.4272,-8.1165,0;4.5372,-9.2156,0;5.5317,-9.1111,0;4.3281,-7.2266,0;5.3227,-7.122,0;5.6363,-10.1056,0;4.6417,-10.2101,0;4.6686,-5.6825,0;5.2181,-6.1275,0;5.7408,-11.1001,0;4.7463,-11.2046,0;10.786,-16.3512,0;6.5137,-15.0512,0;10.2772,-18.0807,0;12.0495,-12.902,0;
Duplicates	CHEMBL5193703
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193703.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193703.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193703.sdf