CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186316_p0 (2528163)

Formula C₅₃H₆₂ClFN₁₀O₈S

MW 1053.65

InChIKey VTEHNUQLGGNRDD-YCHXFLBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 74

Number_Rings 8

Number_Bonds 143

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 18

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP 4.2

logP 8.03

PSA 245.72

MR 291.44

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.02803

PM7_Total_Energy_ev -12478.8271

PM7_Electronic_Energy_ev -174020.24701

PM7_Dipole_Debye 6.7261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -1.463

PM7_COSMO_Area_square_ang 899.89

PM7_COSMO_Volue_cubic_ang 1247.9

PM7_Electron_Affinity_ev 1.463

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -5.194

PM7_Electronigativity_ev 5.194

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 3.6153358348968103

OPENEYE_Name (2~{S},4~{R})-~{N}-[(1~{S})-3-[[4-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxo-butyl]amino]-1-[4-(4-methylthiazol-5-yl)phenyl]-3-oxo-propyl]-4-hydroxy-1-[(2~{R})-3-methyl-2-(3-methylisoxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)C(CC(=O)NCCCC(=O)N3CCN(CC3)CCCOc4cc5c(cc4OC)ncnc5Nc6ccc(c(c6)Cl)F)NC(=O)C7CC(CN7C(=O)C(c8cc(no8)C)C(C)C)O

Canonical_SMILES COc1cc2ncnc(c2cc1OCCCN1CCN(CC1)C(=O)CCCNC(=O)C[C@@H](c1ccc(cc1)c1scnc1C)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](c1onc(c1)C)C(C)C)O)Nc1ccc(c(c1)Cl)F

InChI 1/C53H62ClFN10O8S/c1-31(2)49(46-22-32(3)62-73-46)53(70)65-28-37(66)24-43(65)52(69)61-41(34-9-11-35(12-10-34)50-33(4)59-30-74-50)27-47(67)56-15-6-8-48(68)64-19-17-63(18-20-64)16-7-21-72-45-25-38-42(26-44(45)71-5)57-29-58-51(38)60-36-13-14-40(55)39(54)23-36/h9-14,22-23,25-26,29-31,37,41,43,49,66H,6-8,15-21,24,27-28H2,1-5H3,(H,56,67)(H,61,69)(H,57,58,60)/f/h56,60-61H

InChI_3D 1S/C53H62ClFN10O8S/c1-31(2)49(46-22-32(3)62-73-46)53(70)65-28-37(66)24-43(65)52(69)61-41(34-9-11-35(12-10-34)50-33(4)59-30-74-50)27-47(67)56-15-6-8-48(68)64-19-17-63(18-20-64)16-7-21-72-45-25-38-42(26-44(45)71-5)57-29-58-51(38)60-36-13-14-40(55)39(54)23-36/h9-14,22-23,25-26,29-31,37,41,43,49,66H,6-8,15-21,24,27-28H2,1-5H3,(H,56,67)(H,61,69)(H,57,58,60)/t37-,41+,43+,49-/m1/s1

AuxInfo 1/1/N:41,42,39,40,43,46,47,44,3,4,1,2,5,6,49,48,34,35,32,33,50,10,9,31,7,8,45,36,11,12,53,23,24,15,14,17,38,13,21,20,51,16,37,19,18,25,30,28,52,22,26,27,29,74,72,63,54,55,56,61,62,57,60,58,59,69,67,65,64,66,70,71,68,73/E:(1,2)(9,10)(11,12)(17,18)(19,20)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;;;d7;s1d2;s3d4;d8s13;s5d9;s7;s8d18;s6;s9d20;s14;s10;d22;d10;s13;;;;;;;;s32;s33;;s27s31;s31s36;s23;s24;;;;s28;s30;s44;;s47;s46;s47;s15s45;s25s29;s41s42s52;d11s16;s11d26;d12s24;d23;s28s32s33;s29s36s37;s34s35s48;s17s26;s27s51;s30s49;d27;d28;d29;d30;s25s57;s38;s19s43;s18s50;s20;s12s22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s53;s61;s62;s63;s69;/rC:.6023,-14.2674,0;2.1061,-15.1327,0;1.1036,-13.3961,0;2.6074,-14.2614,0;3.4711,-2.999,0;4.3349,-3.5028,0;.8679,-.4977,0;.8679,1.5135,0;4.341,-1.4977,0;3.9722,-6.0805,0;3.4735,1.0079,0;.2723,-17.5826,0;1.7371,0,0;1.1061,-15.1312,0;2.1087,-13.3887,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2062,-3.0016,0;5.2137,-1.9965,0;.6073,-15.998,0;2.9758,-5.9789,0;-.3874,-16.1009,0;4.1806,-7.0584,0;2.6038,-.4989,0;4.4802,-11.0037,0;-.855,-7.5115,0;4.6922,-8.3769,0;1.248,-10.8744,0;5.7876,-10.7251,0;-1.7246,-6.0151,0;.0102,-6.0126,0;-1.7261,-5.01,0;.0087,-5.0075,0;6.2874,-9.1821,0;4.9789,-10.1369,0;6.5966,-10.1348,0;2.4741,-5.1139,0;-1.0563,-15.3576,0;6.4141,-6.9503,0;5.9025,-5.6319,0;-.8704,2.5031,0;.0117,-8.0102,0;2.1147,-11.3731,0;.8785,-8.5089,0;-.8624,-2.5013,0;-.8609,-3.5013,0;.3798,-9.3757,0;-.8638,-1.5013,0;2.9815,-11.8719,0;5.0956,-7.4619,0;5.4991,-6.5469,0;2.6012,1.5123,0;3.4748,.0023,0;-.5945,-17.0807,0;2.5691,-6.8942,0;-.8565,-6.5115,0;5.2828,-9.1838,0;-.8594,-4.5013,0;2.6037,-1.4989,0;3.4802,-11.0051,0;1.2465,-9.8744,0;4.9815,-11.8689,0;-1.7203,-8.0127,0;3.698,-8.485,0;.3827,-11.3757,0;3.3176,-7.5644,0;8.195,-9.4222,0;-.8675,1.5031,0;-.8653,-.5013,0;6.07,-3.5054,0;1.0183,-16.9099,0;6.0805,-1.4978,0;.1023,-14.2688,0;2.3561,-15.5657,0;.8517,-12.9642,0;3.1074,-14.2621,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;4.3403,-.9977,0;4.306,-5.7083,0;3.9064,1.258,0;.3244,-18.0798,0;6.1226,-11.0963,0;5.4531,-11.0968,0;-1.8941,-6.4855,0;-2.2172,-5.9295,0;.5025,-5.9255,0;.181,-6.4825,0;-2.2182,-5.0985,0;-1.8996,-4.5411,0;.1808,-4.5381,0;.5011,-5.0945,0;6.2347,-8.6849,0;6.7765,-9.078,0;4.5215,-9.9351,0;6.8471,-10.5675,0;2.0416,-5.3648,0;2.9066,-4.8631,0;2.2233,-4.6814,0;-1.428,-15.6921,0;-.6847,-15.0232,0;-1.3908,-14.986,0;6.2123,-7.4078,0;6.6158,-6.4928,0;6.8716,-7.1521,0;6.36,-5.8336,0;5.445,-5.4302,0;6.1042,-5.1744,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-.2376,-8.4436,0;.2611,-7.5768,0;2.3641,-10.9398,0;1.8654,-11.8065,0;1.1278,-8.0755,0;1.3119,-8.7583,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.3609,-3.502,0;-.3609,-3.5005,0;-.0536,-9.1263,0;.1304,-9.8091,0;-1.3638,-1.502,0;-.3638,-1.5005,0;3.4149,-12.1212,0;5.5531,-7.6636,0;5.0416,-6.3452,0;2.1707,-1.7489,0;3.2296,-10.5725,0;1.6792,-9.6238,0;8.5996,-9.7159,0;

Duplicates CHEMBL5186316_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186316_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186316_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186316_p0.sdf

Formula	C₅₃H₆₂ClFN₁₀O₈S
MW	1053.65
InChIKey	VTEHNUQLGGNRDD-YCHXFLBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	74
Number_Rings	8
Number_Bonds	143
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	18
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	4.2
logP	8.03
PSA	245.72
MR	291.44
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.02803
PM7_Total_Energy_ev	-12478.8271
PM7_Electronic_Energy_ev	-174020.24701
PM7_Dipole_Debye	6.7261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-1.463
PM7_COSMO_Area_square_ang	899.89
PM7_COSMO_Volue_cubic_ang	1247.9
PM7_Electron_Affinity_ev	1.463
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-5.194
PM7_Electronigativity_ev	5.194
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	3.6153358348968103
OPENEYE_Name	(2~{S},4~{R})-~{N}-[(1~{S})-3-[[4-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxo-butyl]amino]-1-[4-(4-methylthiazol-5-yl)phenyl]-3-oxo-propyl]-4-hydroxy-1-[(2~{R})-3-methyl-2-(3-methylisoxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)C(CC(=O)NCCCC(=O)N3CCN(CC3)CCCOc4cc5c(cc4OC)ncnc5Nc6ccc(c(c6)Cl)F)NC(=O)C7CC(CN7C(=O)C(c8cc(no8)C)C(C)C)O
Canonical_SMILES	COc1cc2ncnc(c2cc1OCCCN1CCN(CC1)C(=O)CCCNC(=O)C[C@@H](c1ccc(cc1)c1scnc1C)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](c1onc(c1)C)C(C)C)O)Nc1ccc(c(c1)Cl)F
InChI	1/C53H62ClFN10O8S/c1-31(2)49(46-22-32(3)62-73-46)53(70)65-28-37(66)24-43(65)52(69)61-41(34-9-11-35(12-10-34)50-33(4)59-30-74-50)27-47(67)56-15-6-8-48(68)64-19-17-63(18-20-64)16-7-21-72-45-25-38-42(26-44(45)71-5)57-29-58-51(38)60-36-13-14-40(55)39(54)23-36/h9-14,22-23,25-26,29-31,37,41,43,49,66H,6-8,15-21,24,27-28H2,1-5H3,(H,56,67)(H,61,69)(H,57,58,60)/f/h56,60-61H
InChI_3D	1S/C53H62ClFN10O8S/c1-31(2)49(46-22-32(3)62-73-46)53(70)65-28-37(66)24-43(65)52(69)61-41(34-9-11-35(12-10-34)50-33(4)59-30-74-50)27-47(67)56-15-6-8-48(68)64-19-17-63(18-20-64)16-7-21-72-45-25-38-42(26-44(45)71-5)57-29-58-51(38)60-36-13-14-40(55)39(54)23-36/h9-14,22-23,25-26,29-31,37,41,43,49,66H,6-8,15-21,24,27-28H2,1-5H3,(H,56,67)(H,61,69)(H,57,58,60)/t37-,41+,43+,49-/m1/s1
AuxInfo	1/1/N:41,42,39,40,43,46,47,44,3,4,1,2,5,6,49,48,34,35,32,33,50,10,9,31,7,8,45,36,11,12,53,23,24,15,14,17,38,13,21,20,51,16,37,19,18,25,30,28,52,22,26,27,29,74,72,63,54,55,56,61,62,57,60,58,59,69,67,65,64,66,70,71,68,73/E:(1,2)(9,10)(11,12)(17,18)(19,20)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;;;d7;s1d2;s3d4;d8s13;s5d9;s7;s8d18;s6;s9d20;s14;s10;d22;d10;s13;;;;;;;;s32;s33;;s27s31;s31s36;s23;s24;;;;s28;s30;s44;;s47;s46;s47;s15s45;s25s29;s41s42s52;d11s16;s11d26;d12s24;d23;s28s32s33;s29s36s37;s34s35s48;s17s26;s27s51;s30s49;d27;d28;d29;d30;s25s57;s38;s19s43;s18s50;s20;s12s22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s53;s61;s62;s63;s69;/rC:.6023,-14.2674,0;2.1061,-15.1327,0;1.1036,-13.3961,0;2.6074,-14.2614,0;3.4711,-2.999,0;4.3349,-3.5028,0;.8679,-.4977,0;.8679,1.5135,0;4.341,-1.4977,0;3.9722,-6.0805,0;3.4735,1.0079,0;.2723,-17.5826,0;1.7371,0,0;1.1061,-15.1312,0;2.1087,-13.3887,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2062,-3.0016,0;5.2137,-1.9965,0;.6073,-15.998,0;2.9758,-5.9789,0;-.3874,-16.1009,0;4.1806,-7.0584,0;2.6038,-.4989,0;4.4802,-11.0037,0;-.855,-7.5115,0;4.6922,-8.3769,0;1.248,-10.8744,0;5.7876,-10.7251,0;-1.7246,-6.0151,0;.0102,-6.0126,0;-1.7261,-5.01,0;.0087,-5.0075,0;6.2874,-9.1821,0;4.9789,-10.1369,0;6.5966,-10.1348,0;2.4741,-5.1139,0;-1.0563,-15.3576,0;6.4141,-6.9503,0;5.9025,-5.6319,0;-.8704,2.5031,0;.0117,-8.0102,0;2.1147,-11.3731,0;.8785,-8.5089,0;-.8624,-2.5013,0;-.8609,-3.5013,0;.3798,-9.3757,0;-.8638,-1.5013,0;2.9815,-11.8719,0;5.0956,-7.4619,0;5.4991,-6.5469,0;2.6012,1.5123,0;3.4748,.0023,0;-.5945,-17.0807,0;2.5691,-6.8942,0;-.8565,-6.5115,0;5.2828,-9.1838,0;-.8594,-4.5013,0;2.6037,-1.4989,0;3.4802,-11.0051,0;1.2465,-9.8744,0;4.9815,-11.8689,0;-1.7203,-8.0127,0;3.698,-8.485,0;.3827,-11.3757,0;3.3176,-7.5644,0;8.195,-9.4222,0;-.8675,1.5031,0;-.8653,-.5013,0;6.07,-3.5054,0;1.0183,-16.9099,0;6.0805,-1.4978,0;.1023,-14.2688,0;2.3561,-15.5657,0;.8517,-12.9642,0;3.1074,-14.2621,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;4.3403,-.9977,0;4.306,-5.7083,0;3.9064,1.258,0;.3244,-18.0798,0;6.1226,-11.0963,0;5.4531,-11.0968,0;-1.8941,-6.4855,0;-2.2172,-5.9295,0;.5025,-5.9255,0;.181,-6.4825,0;-2.2182,-5.0985,0;-1.8996,-4.5411,0;.1808,-4.5381,0;.5011,-5.0945,0;6.2347,-8.6849,0;6.7765,-9.078,0;4.5215,-9.9351,0;6.8471,-10.5675,0;2.0416,-5.3648,0;2.9066,-4.8631,0;2.2233,-4.6814,0;-1.428,-15.6921,0;-.6847,-15.0232,0;-1.3908,-14.986,0;6.2123,-7.4078,0;6.6158,-6.4928,0;6.8716,-7.1521,0;6.36,-5.8336,0;5.445,-5.4302,0;6.1042,-5.1744,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-.2376,-8.4436,0;.2611,-7.5768,0;2.3641,-10.9398,0;1.8654,-11.8065,0;1.1278,-8.0755,0;1.3119,-8.7583,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.3609,-3.502,0;-.3609,-3.5005,0;-.0536,-9.1263,0;.1304,-9.8091,0;-1.3638,-1.502,0;-.3638,-1.5005,0;3.4149,-12.1212,0;5.5531,-7.6636,0;5.0416,-6.3452,0;2.1707,-1.7489,0;3.2296,-10.5725,0;1.6792,-9.6238,0;8.5996,-9.7159,0;
Duplicates	CHEMBL5186316_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186316_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186316_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186316_p0.sdf