CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194790 (2537429)

Formula C₅₅H₅₇ClFN₇O₈S

MW 1030.61

InChIKey ZSCOIFSUFMYZEZ-YZJDRERONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 73

Number_Rings 8

Number_Bonds 137

Rotat_Bonds 26

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 15

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 7.42

logP 9.8576

PSA 214.6

MR 283.209

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.88305

PM7_Total_Energy_ev -12098.03842

PM7_Electronic_Energy_ev -160460.09655

PM7_Dipole_Debye 13.33834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -1.515

PM7_COSMO_Area_square_ang 898.74

PM7_COSMO_Volue_cubic_ang 1242.51

PM7_Electron_Affinity_ev 1.515

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.276

PM7_Global_Hardness_ev 3.638

PM7_Global_Softness_ev 0.2748763056624519

PM7_Chemical_Potential_ev -5.153

PM7_Electronigativity_ev 5.153

PM7_Back_Donation_Energy_ev -0.9095

PM7_Electrophilicity_ev 3.6494514843320505

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[[2-[2-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(cc(c1)F)COc2ccc(cc2Cl)Nc3c4cc(ccc4ncn3)c5ccc(cc5)OCCOCCOCC(=O)NC(C(=O)N6CC(CC6C(=O)NCc7ccc(cc7)c8c(ncs8)C)O)C(C)(C)C

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOc1ccc(cc1)c1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1cccc(c1)F

InChI 1/C55H57ClFN7O8S/c1-34-50(73-33-61-34)38-10-8-35(9-11-38)28-58-53(67)47-27-42(65)29-64(47)54(68)51(55(2,3)4)63-49(66)31-70-21-20-69-22-23-71-43-16-12-37(13-17-43)39-14-18-46-44(25-39)52(60-32-59-46)62-41-15-19-48(45(56)26-41)72-30-36-6-5-7-40(57)24-36/h5-19,24-26,32-33,42,47,51,65H,20-23,27-31H2,1-4H3,(H,58,67)(H,63,66)(H,59,60,62)/f/h58,62-63H

InChI_3D 1S/C55H57ClFN7O8S/c1-34-50(73-33-61-34)38-10-8-35(9-11-38)28-58-53(67)47-27-42(65)29-64(47)54(68)51(55(2,3)4)63-49(66)31-70-21-20-69-22-23-71-43-16-12-37(13-17-43)39-14-18-46-44(25-39)52(60-32-59-46)62-41-15-19-48(45(56)26-41)72-30-36-6-5-7-40(57)24-36/h5-19,24-26,32-33,42,47,51,65H,20-23,27-31H2,1-4H3,(H,58,67)(H,63,66)(H,59,60,62)/t42-,47+,51-/m1/s1

AuxInfo 1/1/N:43,44,45,46,1,7,15,8,9,2,3,5,6,4,11,12,13,10,14,53,51,52,50,17,16,18,39,47,40,48,49,19,20,34,25,26,22,23,24,31,28,42,29,21,32,27,41,30,38,33,54,35,36,37,55,73,71,61,56,57,58,60,62,59,66,65,63,64,70,69,68,67,72/E:(2,3,4)(8,9)(10,11)(12,13)(16,17)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;s3;d4;;d5;s6;d11;s1;;;;;;s16;s5d6;s2d3;s4d16s22;s8d9;s7d17;s10d21;s11d18;s12d13;s14;d15s17;s18d30;s23;d33;s21;;;;;;s36s39;s39s40;s34;;;;s25;s26;s38;;;s50;s51;s37;s44s45s46s54;d19s27;s19d35;d20s34;s37s40s41;s28s35;s36s47;s38s54;d36;d37;d38;s42;s30s48;s29s50;s49s51;s52s53;s31;s20s33;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s39;s39;s40;s40;s41;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s60;s61;s62;s66;/rC:6.924,-7.0106,0;-9.31,-13.3774,0;-11.0348,-13.565,0;0,1.0056,0;-.8609,-1.5013,0;-1.7306,0,0;6.9241,-6.0106,0;-9.4186,-12.3781,0;-11.1435,-12.5656,0;.8679,1.5135,0;3.4711,-2.999,0;-1.7307,-2.0052,0;-2.6004,-.5039,0;4.3349,-3.5028,0;6.0519,-7.5106,0;.8679,-.4977,0;5.189,-6.0054,0;4.341,-1.4977,0;3.4735,1.0079,0;-10.341,-16.5454,0;1.7371,0,0;-.8653,-.5013,0;-10.1186,-13.9658,0;;-10.3359,-11.9671,0;6.061,-5.5054,0;1.7358,1.0056,0;3.4697,-1.999,0;-2.6049,-1.509,0;5.2062,-3.0016,0;5.18,-7.0105,0;5.2137,-1.9965,0;-10.0105,-14.9599,0;-9.1412,-15.4542,0;2.6038,-.4989,0;-9.7453,-9.3882,0;-8.9641,-6.1523,0;-7.4643,-6.0161,0;-10.9113,-7.8618,0;-10.7485,-6.2481,0;-9.9344,-7.6484,0;-11.4147,-6.996,0;-8.2298,-15.0426,0;-8.9685,-3.1523,0;-9.967,-4.1538,0;-7.967,-4.1508,0;-10.444,-10.973,0;6.0655,-4.5054,0;-6.4643,-6.0147,0;-3.4687,-3.0103,0;-4.4643,-6.0117,0;-3.4672,-4.0103,0;-3.4643,-6.0103,0;-8.9656,-5.1523,0;-8.967,-4.1523,0;2.6012,1.5123,0;3.4748,.0023,0;-9.3455,-16.4345,0;-9.8294,-6.6536,0;2.6037,-1.4989,0;-10.5522,-9.9789,0;-7.9656,-5.1508,0;-8.8302,-9.7916,0;-8.0974,-6.651,0;-7.963,-6.8829,0;-12.5916,-5.7009,0;6.07,-3.5054,0;-3.4702,-2.0103,0;-5.4643,-6.0132,0;-3.4658,-5.0103,0;4.3125,-7.5079,0;-10.7535,-15.6296,0;6.0805,-1.4978,0;7.3566,-7.2613,0;-8.8528,-13.5798,0;-11.4378,-13.8609,0;-.4337,1.2543,0;-.4272,-1.75,0;-1.7306,.5,0;7.3579,-5.7619,0;-9.0143,-12.0839,0;-11.6016,-12.3653,0;.8679,2.0135,0;3.0377,-3.2483,0;-1.7285,-2.5052,0;-3.0331,-.2532,0;4.3334,-4.0028,0;6.0519,-8.0106,0;.8677,-.9977,0;4.7575,-5.7528,0;4.3403,-.9977,0;3.9064,1.258,0;-10.5886,-16.9798,0;-11.3673,-8.067,0;-10.7546,-8.3366,0;-10.5003,-5.814,0;-11.1544,-5.9561,0;-9.4344,-7.6476,0;-11.8181,-7.2914,0;-8.024,-15.4983,0;-8.4356,-14.5869,0;-7.7741,-14.8368,0;-8.4685,-3.1516,0;-9.4685,-3.153,0;-8.9692,-2.6523,0;-9.9678,-3.6538,0;-9.9663,-4.6538,0;-10.467,-4.1545,0;-7.9663,-4.6508,0;-7.9678,-3.6508,0;-7.467,-4.1501,0;-9.947,-10.919,0;-10.9411,-11.0271,0;6.5655,-4.5077,0;5.5655,-4.5032,0;-6.465,-5.5147,0;-6.4636,-6.5147,0;-3.9687,-3.011,0;-2.9687,-3.0095,0;-4.4636,-6.5117,0;-4.465,-5.5117,0;-2.9672,-4.0095,0;-3.9672,-4.011,0;-2.9643,-6.0095,0;-3.4636,-6.5103,0;-9.4656,-5.153,0;2.1707,-1.7489,0;-11.0097,-9.7771,0;-7.7162,-4.7175,0;-13.0802,-5.8071,0;

Duplicates CHEMBL5194790

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194790.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194790.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194790.sdf

Formula	C₅₅H₅₇ClFN₇O₈S
MW	1030.61
InChIKey	ZSCOIFSUFMYZEZ-YZJDRERONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	73
Number_Rings	8
Number_Bonds	137
Rotat_Bonds	26
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	15
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	7.42
logP	9.8576
PSA	214.6
MR	283.209
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.88305
PM7_Total_Energy_ev	-12098.03842
PM7_Electronic_Energy_ev	-160460.09655
PM7_Dipole_Debye	13.33834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-1.515
PM7_COSMO_Area_square_ang	898.74
PM7_COSMO_Volue_cubic_ang	1242.51
PM7_Electron_Affinity_ev	1.515
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.276
PM7_Global_Hardness_ev	3.638
PM7_Global_Softness_ev	0.2748763056624519
PM7_Chemical_Potential_ev	-5.153
PM7_Electronigativity_ev	5.153
PM7_Back_Donation_Energy_ev	-0.9095
PM7_Electrophilicity_ev	3.6494514843320505
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[[2-[2-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc(c1)F)COc2ccc(cc2Cl)Nc3c4cc(ccc4ncn3)c5ccc(cc5)OCCOCCOCC(=O)NC(C(=O)N6CC(CC6C(=O)NCc7ccc(cc7)c8c(ncs8)C)O)C(C)(C)C
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOc1ccc(cc1)c1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1cccc(c1)F
InChI	1/C55H57ClFN7O8S/c1-34-50(73-33-61-34)38-10-8-35(9-11-38)28-58-53(67)47-27-42(65)29-64(47)54(68)51(55(2,3)4)63-49(66)31-70-21-20-69-22-23-71-43-16-12-37(13-17-43)39-14-18-46-44(25-39)52(60-32-59-46)62-41-15-19-48(45(56)26-41)72-30-36-6-5-7-40(57)24-36/h5-19,24-26,32-33,42,47,51,65H,20-23,27-31H2,1-4H3,(H,58,67)(H,63,66)(H,59,60,62)/f/h58,62-63H
InChI_3D	1S/C55H57ClFN7O8S/c1-34-50(73-33-61-34)38-10-8-35(9-11-38)28-58-53(67)47-27-42(65)29-64(47)54(68)51(55(2,3)4)63-49(66)31-70-21-20-69-22-23-71-43-16-12-37(13-17-43)39-14-18-46-44(25-39)52(60-32-59-46)62-41-15-19-48(45(56)26-41)72-30-36-6-5-7-40(57)24-36/h5-19,24-26,32-33,42,47,51,65H,20-23,27-31H2,1-4H3,(H,58,67)(H,63,66)(H,59,60,62)/t42-,47+,51-/m1/s1
AuxInfo	1/1/N:43,44,45,46,1,7,15,8,9,2,3,5,6,4,11,12,13,10,14,53,51,52,50,17,16,18,39,47,40,48,49,19,20,34,25,26,22,23,24,31,28,42,29,21,32,27,41,30,38,33,54,35,36,37,55,73,71,61,56,57,58,60,62,59,66,65,63,64,70,69,68,67,72/E:(2,3,4)(8,9)(10,11)(12,13)(16,17)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;s3;d4;;d5;s6;d11;s1;;;;;;s16;s5d6;s2d3;s4d16s22;s8d9;s7d17;s10d21;s11d18;s12d13;s14;d15s17;s18d30;s23;d33;s21;;;;;;s36s39;s39s40;s34;;;;s25;s26;s38;;;s50;s51;s37;s44s45s46s54;d19s27;s19d35;d20s34;s37s40s41;s28s35;s36s47;s38s54;d36;d37;d38;s42;s30s48;s29s50;s49s51;s52s53;s31;s20s33;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s39;s39;s40;s40;s41;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s60;s61;s62;s66;/rC:6.924,-7.0106,0;-9.31,-13.3774,0;-11.0348,-13.565,0;0,1.0056,0;-.8609,-1.5013,0;-1.7306,0,0;6.9241,-6.0106,0;-9.4186,-12.3781,0;-11.1435,-12.5656,0;.8679,1.5135,0;3.4711,-2.999,0;-1.7307,-2.0052,0;-2.6004,-.5039,0;4.3349,-3.5028,0;6.0519,-7.5106,0;.8679,-.4977,0;5.189,-6.0054,0;4.341,-1.4977,0;3.4735,1.0079,0;-10.341,-16.5454,0;1.7371,0,0;-.8653,-.5013,0;-10.1186,-13.9658,0;;-10.3359,-11.9671,0;6.061,-5.5054,0;1.7358,1.0056,0;3.4697,-1.999,0;-2.6049,-1.509,0;5.2062,-3.0016,0;5.18,-7.0105,0;5.2137,-1.9965,0;-10.0105,-14.9599,0;-9.1412,-15.4542,0;2.6038,-.4989,0;-9.7453,-9.3882,0;-8.9641,-6.1523,0;-7.4643,-6.0161,0;-10.9113,-7.8618,0;-10.7485,-6.2481,0;-9.9344,-7.6484,0;-11.4147,-6.996,0;-8.2298,-15.0426,0;-8.9685,-3.1523,0;-9.967,-4.1538,0;-7.967,-4.1508,0;-10.444,-10.973,0;6.0655,-4.5054,0;-6.4643,-6.0147,0;-3.4687,-3.0103,0;-4.4643,-6.0117,0;-3.4672,-4.0103,0;-3.4643,-6.0103,0;-8.9656,-5.1523,0;-8.967,-4.1523,0;2.6012,1.5123,0;3.4748,.0023,0;-9.3455,-16.4345,0;-9.8294,-6.6536,0;2.6037,-1.4989,0;-10.5522,-9.9789,0;-7.9656,-5.1508,0;-8.8302,-9.7916,0;-8.0974,-6.651,0;-7.963,-6.8829,0;-12.5916,-5.7009,0;6.07,-3.5054,0;-3.4702,-2.0103,0;-5.4643,-6.0132,0;-3.4658,-5.0103,0;4.3125,-7.5079,0;-10.7535,-15.6296,0;6.0805,-1.4978,0;7.3566,-7.2613,0;-8.8528,-13.5798,0;-11.4378,-13.8609,0;-.4337,1.2543,0;-.4272,-1.75,0;-1.7306,.5,0;7.3579,-5.7619,0;-9.0143,-12.0839,0;-11.6016,-12.3653,0;.8679,2.0135,0;3.0377,-3.2483,0;-1.7285,-2.5052,0;-3.0331,-.2532,0;4.3334,-4.0028,0;6.0519,-8.0106,0;.8677,-.9977,0;4.7575,-5.7528,0;4.3403,-.9977,0;3.9064,1.258,0;-10.5886,-16.9798,0;-11.3673,-8.067,0;-10.7546,-8.3366,0;-10.5003,-5.814,0;-11.1544,-5.9561,0;-9.4344,-7.6476,0;-11.8181,-7.2914,0;-8.024,-15.4983,0;-8.4356,-14.5869,0;-7.7741,-14.8368,0;-8.4685,-3.1516,0;-9.4685,-3.153,0;-8.9692,-2.6523,0;-9.9678,-3.6538,0;-9.9663,-4.6538,0;-10.467,-4.1545,0;-7.9663,-4.6508,0;-7.9678,-3.6508,0;-7.467,-4.1501,0;-9.947,-10.919,0;-10.9411,-11.0271,0;6.5655,-4.5077,0;5.5655,-4.5032,0;-6.465,-5.5147,0;-6.4636,-6.5147,0;-3.9687,-3.011,0;-2.9687,-3.0095,0;-4.4636,-6.5117,0;-4.465,-5.5117,0;-2.9672,-4.0095,0;-3.9672,-4.011,0;-2.9643,-6.0095,0;-3.4636,-6.5103,0;-9.4656,-5.153,0;2.1707,-1.7489,0;-11.0097,-9.7771,0;-7.7162,-4.7175,0;-13.0802,-5.8071,0;
Duplicates	CHEMBL5194790
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194790.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194790.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194790.sdf