CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191456_t1 (2533784)

Formula C₄₄H₅₂FN₇O₈S

MW 858

InChIKey UJBPILIIIIYSEG-RCQISTIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 61

Number_Rings 6

Number_Bonds 118

Rotat_Bonds 23

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 15

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 3.82

logP 4.0028

PSA 239.24

MR 233.626

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.44617

PM7_Total_Energy_ev -10413.3217

PM7_Electronic_Energy_ev -142063.5518

PM7_Dipole_Debye 11.70674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.642

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 679.28

PM7_COSMO_Volue_cubic_ang 1036.34

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 7.642

PM7_Energy_Gap_ev 6.845

PM7_Global_Hardness_ev 3.4225

PM7_Global_Softness_ev 0.2921840759678597

PM7_Chemical_Potential_ev -4.2195

PM7_Electronigativity_ev 4.2195

PM7_Back_Donation_Energy_ev -0.855625

PM7_Electrophilicity_ev 2.601048977355734

OPENEYE_Name (5~{E})-5-[(5-fluoro-2-hydroxy-1~{H}-indol-3-yl)methylene]-~{N}-[2-[2-[2-[[(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]-2-oxo-ethoxy]ethoxy]ethyl]-4-methyl-2-methylene-pyrrole-3-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOCCNC(=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)COCCOCCNC(=O)c1c(=C)[nH]/c(=C/c2c(O)[nH]c3c2cc(F)cc3)/c1C)(C)C

InChI 1/C44H52FN7O8S/c1-24-34(19-32-31-17-29(45)11-12-33(31)50-40(32)55)49-25(2)37(24)42(57)46-13-14-59-15-16-60-22-36(54)51-39(44(4,5)6)43(58)52-21-30(53)18-35(52)41(56)47-20-27-7-9-28(10-8-27)38-26(3)48-23-61-38/h7-12,17,19,23,30,35,39,49-50,53,55H,2,13-16,18,20-22H2,1,3-6H3,(H,46,57)(H,47,56)(H,51,54)/f/h46-47,51H

InChI_3D 1S/C44H52FN7O8S/c1-24-34(19-32-31-17-29(45)11-12-33(31)50-40(32)55)49-25(2)37(24)42(57)46-13-14-59-15-16-60-22-36(54)51-39(44(4,5)6)43(58)52-21-30(53)18-35(52)41(56)47-20-27-7-9-28(10-8-27)38-26(3)48-23-61-38/h7-12,17,19,23,30,35,39,49-50,53,55H,2,13-16,18,20-22H2,1,3-6H3,(H,46,57)(H,47,56)(H,51,54)/b34-19+/t30-,35+,39-/m1/s1

AuxInfo 1/1/N:31,33,32,34,35,36,3,4,1,2,6,5,39,40,42,41,7,27,22,37,28,38,8,13,19,18,12,9,15,30,10,20,14,17,29,26,11,16,43,21,24,23,25,44,60,49,50,45,46,47,51,48,57,56,52,54,53,55,59,58,61/E:(4,5,6)(7,8)(9,10)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s39;;s41;s25;s34s35s36s43;d8s18;s17s19;s14s21;s25s28s29;s23s39;s24s37;s26s43;s21;d23;d24;d25;d26;s30;s38s41;s40s42;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;s46;s47;s49;s50;s51;s52;s57;/rC:-5.2368,-14.2648,0;-4.8725,-12.5684,0;-4.254,-14.4758,0;-3.8897,-12.7795,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;-7.92,-12.29,0;-5.5411,-13.3121,0;1.736,-.0012,0;1.6742,-3.4885,0;-3.5755,-13.7342,0;2.5408,-2.9866,0;1.736,1.0058,0;;-6.5188,-13.1022,0;2.3336,-2.0067,0;-7.2613,-13.772,0;.9319,-2.8185,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;1.5697,-4.483,0;-1.313,-15.1058,0;1.2528,-14.5048,0;1.5428,-13.027,0;-.6482,-16.2655,0;.9737,-16.2698,0;-.3353,-15.3158,0;.1611,-16.8554,0;3.4544,-3.3932,0;-7.079,-15.5125,0;-.0459,-3.0281,0;4.2364,-14.8183,0;3.1374,-15.7083,0;3.3464,-13.7192,0;-2.5978,-13.9442,0;1.6473,-12.0325,0;2.2742,-6.0653,0;2.1697,-7.0598,0;1.8563,-10.0434,0;1.9608,-9.0489,0;2.2474,-14.6093,0;3.2419,-14.7138,0;-8.1277,-13.2699,0;1.3344,-1.9026,0;2.6938,1.3169,0;.6651,-15.3138,0;2.3787,-5.0708,0;-1.62,-14.1541,0;2.3518,-13.6147,0;4.2858,.5024,0;.6561,-4.8898,0;-1.9837,-15.8476,0;.8461,-13.5913,0;.6293,-13.4338,0;1.3281,-18.1595,0;1.7518,-11.0379,0;2.0652,-8.0544,0;-.8653,-.5013,0;-6.9209,-12.1863,0;-5.5727,-14.6351,0;-5.0267,-12.0928,0;-4.1019,-14.9521,0;-3.5555,-12.4076,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;-8.2544,-11.9183,0;3.4918,-1.3676,0;-.8992,-16.6979,0;-1.1043,-16.0607,0;1.431,-16.0676,0;1.2223,-16.7036,0;-.283,-14.8185,0;-.1743,-17.2262,0;3.2511,-3.85,0;3.6577,-2.9364,0;3.9112,-3.5965,0;-7.5763,-15.5646,0;-6.5817,-15.4604,0;-7.027,-16.0098,0;-.1995,-3.5039,0;-.3811,-2.6571,0;4.1842,-15.3155,0;4.2887,-14.321,0;4.7337,-14.8705,0;3.6347,-15.7605,0;2.6401,-15.656,0;3.0852,-16.2056,0;2.8491,-13.667,0;3.8436,-13.7715,0;3.3986,-13.222,0;-2.7027,-14.433,0;-2.4928,-13.4553,0;1.15,-11.9802,0;2.1446,-12.0847,0;1.777,-6.0131,0;2.7715,-6.1176,0;2.667,-7.1121,0;1.6725,-7.0076,0;2.3535,-10.0957,0;1.359,-9.9912,0;1.4635,-8.9966,0;2.458,-9.1011,0;2.1951,-15.1065,0;1.0832,-1.4703,0;2.8483,1.7924,0;2.8355,-4.8674,0;-1.2847,-13.7833,0;2.8086,-13.4114,0;4.5358,.9354,0;1.1721,-18.6345,0;

Duplicates CHEMBL5191456_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191456_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191456_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191456_t1.sdf

Formula	C₄₄H₅₂FN₇O₈S
MW	858
InChIKey	UJBPILIIIIYSEG-RCQISTIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	61
Number_Rings	6
Number_Bonds	118
Rotat_Bonds	23
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	15
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	3.82
logP	4.0028
PSA	239.24
MR	233.626
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.44617
PM7_Total_Energy_ev	-10413.3217
PM7_Electronic_Energy_ev	-142063.5518
PM7_Dipole_Debye	11.70674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.642
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	679.28
PM7_COSMO_Volue_cubic_ang	1036.34
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	7.642
PM7_Energy_Gap_ev	6.845
PM7_Global_Hardness_ev	3.4225
PM7_Global_Softness_ev	0.2921840759678597
PM7_Chemical_Potential_ev	-4.2195
PM7_Electronigativity_ev	4.2195
PM7_Back_Donation_Energy_ev	-0.855625
PM7_Electrophilicity_ev	2.601048977355734
OPENEYE_Name	(5~{E})-5-[(5-fluoro-2-hydroxy-1~{H}-indol-3-yl)methylene]-~{N}-[2-[2-[2-[[(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]-2-oxo-ethoxy]ethoxy]ethyl]-4-methyl-2-methylene-pyrrole-3-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOCCNC(=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)COCCOCCNC(=O)c1c(=C)[nH]/c(=C/c2c(O)[nH]c3c2cc(F)cc3)/c1C)(C)C
InChI	1/C44H52FN7O8S/c1-24-34(19-32-31-17-29(45)11-12-33(31)50-40(32)55)49-25(2)37(24)42(57)46-13-14-59-15-16-60-22-36(54)51-39(44(4,5)6)43(58)52-21-30(53)18-35(52)41(56)47-20-27-7-9-28(10-8-27)38-26(3)48-23-61-38/h7-12,17,19,23,30,35,39,49-50,53,55H,2,13-16,18,20-22H2,1,3-6H3,(H,46,57)(H,47,56)(H,51,54)/f/h46-47,51H
InChI_3D	1S/C44H52FN7O8S/c1-24-34(19-32-31-17-29(45)11-12-33(31)50-40(32)55)49-25(2)37(24)42(57)46-13-14-59-15-16-60-22-36(54)51-39(44(4,5)6)43(58)52-21-30(53)18-35(52)41(56)47-20-27-7-9-28(10-8-27)38-26(3)48-23-61-38/h7-12,17,19,23,30,35,39,49-50,53,55H,2,13-16,18,20-22H2,1,3-6H3,(H,46,57)(H,47,56)(H,51,54)/b34-19+/t30-,35+,39-/m1/s1
AuxInfo	1/1/N:31,33,32,34,35,36,3,4,1,2,6,5,39,40,42,41,7,27,22,37,28,38,8,13,19,18,12,9,15,30,10,20,14,17,29,26,11,16,43,21,24,23,25,44,60,49,50,45,46,47,51,48,57,56,52,54,53,55,59,58,61/E:(4,5,6)(7,8)(9,10)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s39;;s41;s25;s34s35s36s43;d8s18;s17s19;s14s21;s25s28s29;s23s39;s24s37;s26s43;s21;d23;d24;d25;d26;s30;s38s41;s40s42;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;s46;s47;s49;s50;s51;s52;s57;/rC:-5.2368,-14.2648,0;-4.8725,-12.5684,0;-4.254,-14.4758,0;-3.8897,-12.7795,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;-7.92,-12.29,0;-5.5411,-13.3121,0;1.736,-.0012,0;1.6742,-3.4885,0;-3.5755,-13.7342,0;2.5408,-2.9866,0;1.736,1.0058,0;;-6.5188,-13.1022,0;2.3336,-2.0067,0;-7.2613,-13.772,0;.9319,-2.8185,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;1.5697,-4.483,0;-1.313,-15.1058,0;1.2528,-14.5048,0;1.5428,-13.027,0;-.6482,-16.2655,0;.9737,-16.2698,0;-.3353,-15.3158,0;.1611,-16.8554,0;3.4544,-3.3932,0;-7.079,-15.5125,0;-.0459,-3.0281,0;4.2364,-14.8183,0;3.1374,-15.7083,0;3.3464,-13.7192,0;-2.5978,-13.9442,0;1.6473,-12.0325,0;2.2742,-6.0653,0;2.1697,-7.0598,0;1.8563,-10.0434,0;1.9608,-9.0489,0;2.2474,-14.6093,0;3.2419,-14.7138,0;-8.1277,-13.2699,0;1.3344,-1.9026,0;2.6938,1.3169,0;.6651,-15.3138,0;2.3787,-5.0708,0;-1.62,-14.1541,0;2.3518,-13.6147,0;4.2858,.5024,0;.6561,-4.8898,0;-1.9837,-15.8476,0;.8461,-13.5913,0;.6293,-13.4338,0;1.3281,-18.1595,0;1.7518,-11.0379,0;2.0652,-8.0544,0;-.8653,-.5013,0;-6.9209,-12.1863,0;-5.5727,-14.6351,0;-5.0267,-12.0928,0;-4.1019,-14.9521,0;-3.5555,-12.4076,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;-8.2544,-11.9183,0;3.4918,-1.3676,0;-.8992,-16.6979,0;-1.1043,-16.0607,0;1.431,-16.0676,0;1.2223,-16.7036,0;-.283,-14.8185,0;-.1743,-17.2262,0;3.2511,-3.85,0;3.6577,-2.9364,0;3.9112,-3.5965,0;-7.5763,-15.5646,0;-6.5817,-15.4604,0;-7.027,-16.0098,0;-.1995,-3.5039,0;-.3811,-2.6571,0;4.1842,-15.3155,0;4.2887,-14.321,0;4.7337,-14.8705,0;3.6347,-15.7605,0;2.6401,-15.656,0;3.0852,-16.2056,0;2.8491,-13.667,0;3.8436,-13.7715,0;3.3986,-13.222,0;-2.7027,-14.433,0;-2.4928,-13.4553,0;1.15,-11.9802,0;2.1446,-12.0847,0;1.777,-6.0131,0;2.7715,-6.1176,0;2.667,-7.1121,0;1.6725,-7.0076,0;2.3535,-10.0957,0;1.359,-9.9912,0;1.4635,-8.9966,0;2.458,-9.1011,0;2.1951,-15.1065,0;1.0832,-1.4703,0;2.8483,1.7924,0;2.8355,-4.8674,0;-1.2847,-13.7833,0;2.8086,-13.4114,0;4.5358,.9354,0;1.1721,-18.6345,0;
Duplicates	CHEMBL5191456_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191456_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191456_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191456_t1.sdf