CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192670_p0 (2535084)

Formula C₅₆H₆₈ClFN₁₀O₈S

MW 1095.73

InChIKey BXYFJWOCYUGAEQ-WRIBQQQLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 145

Number_Heavy_Atoms 77

Number_Rings 8

Number_Bonds 152

Rotat_Bonds 29

Unbranched_Chain 7

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 3

XLogP3 0

XLogP 5.33

logP 9.2003

PSA 245.72

MR 305.861

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.59151

PM7_Total_Energy_ev -12929.60575

PM7_Electronic_Energy_ev -198696.5342

PM7_Dipole_Debye 7.97383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -1.458

PM7_COSMO_Area_square_ang 875.93

PM7_COSMO_Volue_cubic_ang 1353.61

PM7_Electron_Affinity_ev 1.458

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 7.392

PM7_Global_Hardness_ev 3.696

PM7_Global_Softness_ev 0.27056277056277056

PM7_Chemical_Potential_ev -5.154

PM7_Electronigativity_ev 5.154

PM7_Back_Donation_Energy_ev -0.924

PM7_Electrophilicity_ev 3.593576298701299

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

SMILES c1cc(ccc1c2c(ncs2)C)C(CC(=O)NCCCCCCC(=O)N3CCN(CC3)CCCOc4cc5c(cc4OC)ncnc5Nc6ccc(c(c6)Cl)F)NC(=O)C7CC(CN7C(=O)C(c8c(nco8)C)C(C)C)O

Canonical_SMILES COc1cc2ncnc(c2cc1OCCCN1CCN(CC1)C(=O)CCCCCCNC(=O)C[C@@H](c1ccc(cc1)c1scnc1C)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](c1ocnc1C)C(C)C)O)Nc1ccc(c(c1)Cl)F

InChI 1/C56H68ClFN10O8S/c1-34(2)51(52-35(3)62-32-76-52)56(73)68-30-40(69)26-46(68)55(72)65-44(37-12-14-38(15-13-37)53-36(4)63-33-77-53)29-49(70)59-18-9-7-6-8-11-50(71)67-22-20-66(21-23-67)19-10-24-75-48-27-41-45(28-47(48)74-5)60-31-61-54(41)64-39-16-17-43(58)42(57)25-39/h12-17,25,27-28,31-34,40,44,46,51,69H,6-11,18-24,26,29-30H2,1-5H3,(H,59,70)(H,65,72)(H,60,61,64)/f/h59,64-65H

InChI_3D 1S/C56H68ClFN10O8S/c1-34(2)51(52-35(3)62-32-76-52)56(73)68-30-40(69)26-46(68)55(72)65-44(37-12-14-38(15-13-37)53-36(4)63-33-77-53)29-49(70)59-18-9-7-6-8-11-50(71)67-22-20-66(21-23-67)19-10-24-75-48-27-41-45(28-47(48)74-5)60-31-61-54(41)64-39-16-17-43(58)42(57)25-39/h12-17,25,27-28,31-34,40,44,46,51,69H,6-11,18-24,26,29-30H2,1-5H3,(H,59,70)(H,65,72)(H,60,61,64)/t40-,44+,46+,51-/m1/s1

AuxInfo 1/1/N:41,42,40,39,43,47,48,46,49,50,44,3,4,1,2,5,6,52,51,34,35,32,33,53,9,31,7,8,45,36,10,11,12,56,24,23,15,14,17,38,13,21,20,54,16,37,19,18,30,28,55,25,22,26,27,29,77,75,66,57,58,59,60,64,65,63,61,62,72,70,68,67,69,73,74,71,76/E:(1,2)(12,13)(14,15)(20,21)(22,23)/F:m/E:m/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;;;d7;s1d2;s3d4;d8s13;s5d9;s7;s8d18;s6;s9d20;s14;d22;;d24;s13;;;;;;;;s32;s33;;s27s31;s31s36;s23;s24;;;;s28;s30;s44;s46;s47;s48;;s50;s49;s50;s15s45;s25s29;s41s42s55;d10s16;s10d26;d11s24;d12s23;s28s32s33;s29s36s37;s34s35s51;s17s26;s27s54;s30s52;d27;d28;d29;d30;s11s25;s38;s19s43;s18s53;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;s51;s52;s52;s53;s53;s54;s55;s56;s64;s65;s66;s72;/rC:6.0718,-16.2608,0;4.568,-15.3955,0;6.5732,-15.3896,0;5.0693,-14.5243,0;3.4711,-2.999,0;4.3349,-3.5028,0;.8679,-.4977,0;.8679,1.5135,0;4.341,-1.4977,0;3.4735,1.0079,0;6.2229,-7.0698,0;4.2381,-18.7107,0;1.7371,0,0;5.0718,-16.2594,0;6.0745,-14.5169,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2062,-3.0016,0;5.2137,-1.9965,0;4.5731,-17.1262,0;3.5784,-17.2291,0;7.6257,-6.2559,0;7.8342,-7.2339,0;2.6038,-.4989,0;8.446,-12.1318,0;-.855,-7.5115,0;9.032,-8.855,0;5.2137,-12.0026,0;10.1274,-11.2032,0;-1.7246,-6.0151,0;.0102,-6.0126,0;-1.7261,-5.01,0;.0087,-5.0075,0;10.6272,-9.6602,0;9.3188,-10.615,0;10.9364,-10.6129,0;2.9094,-16.4858,0;8.2934,-5.5115,0;10.7539,-7.4284,0;10.2423,-6.11,0;-.8704,2.5031,0;.0117,-8.0102,0;6.0805,-12.5013,0;.8785,-8.5089,0;1.7452,-9.0077,0;2.612,-9.5064,0;3.4788,-10.0051,0;-.8624,-2.5013,0;-.8609,-3.5013,0;4.3455,-10.5038,0;-.8638,-1.5013,0;6.9472,-13,0;9.4354,-7.94,0;9.8389,-7.025,0;2.6012,1.5123,0;3.4748,.0023,0;6.6295,-6.1544,0;3.3712,-18.2089,0;-.8565,-6.5115,0;9.6226,-9.6619,0;-.8594,-4.5013,0;2.6037,-1.4989,0;7.446,-12.1333,0;5.2123,-11.0026,0;8.9472,-12.9971,0;-1.7203,-8.0127,0;8.0378,-8.9631,0;4.3484,-12.5038,0;6.9713,-7.7398,0;12.5348,-9.9003,0;-.8675,1.5031,0;-.8653,-.5013,0;6.07,-3.5054,0;4.984,-18.0381,0;6.0805,-1.4978,0;6.3219,-16.6938,0;4.068,-15.397,0;7.0732,-15.3903,0;4.8174,-14.0924,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;4.3403,-.9977,0;3.9064,1.258,0;5.734,-7.1747,0;4.2902,-19.208,0;10.4624,-11.5744,0;9.7929,-11.5749,0;-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;10.5745,-9.163,0;11.1163,-9.5561,0;8.8613,-10.4132,0;11.1869,-11.0456,0;2.5378,-16.8203,0;3.2811,-16.1513,0;2.575,-16.1141,0;8.6656,-5.8453,0;7.9212,-5.1776,0;8.6273,-5.1393,0;10.5521,-7.8859,0;10.9556,-6.9709,0;11.2114,-7.6302,0;10.6998,-6.3117,0;9.7848,-5.9083,0;10.444,-5.6525,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;.2611,-7.5768,0;-.2376,-8.4436,0;5.8311,-12.9347,0;6.3299,-12.0679,0;.6291,-8.9423,0;1.1278,-8.0755,0;1.4959,-9.441,0;1.9946,-8.5743,0;2.3626,-9.9398,0;2.8614,-9.073,0;3.2294,-10.4385,0;3.7281,-9.5717,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-.3609,-3.5005,0;-1.3609,-3.502,0;4.0961,-10.9372,0;4.5949,-10.0705,0;-1.3638,-1.502,0;-.3638,-1.5005,0;7.3806,-13.2494,0;9.8929,-8.1417,0;9.3814,-6.8233,0;2.1707,-1.7489,0;7.1953,-11.7006,0;5.6449,-10.7519,0;12.9394,-10.194,0;

Duplicates CHEMBL5192670_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192670_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192670_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192670_p0.sdf

Formula	C₅₆H₆₈ClFN₁₀O₈S
MW	1095.73
InChIKey	BXYFJWOCYUGAEQ-WRIBQQQLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	145
Number_Heavy_Atoms	77
Number_Rings	8
Number_Bonds	152
Rotat_Bonds	29
Unbranched_Chain	7
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	3
XLogP3	0
XLogP	5.33
logP	9.2003
PSA	245.72
MR	305.861
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.59151
PM7_Total_Energy_ev	-12929.60575
PM7_Electronic_Energy_ev	-198696.5342
PM7_Dipole_Debye	7.97383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-1.458
PM7_COSMO_Area_square_ang	875.93
PM7_COSMO_Volue_cubic_ang	1353.61
PM7_Electron_Affinity_ev	1.458
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	7.392
PM7_Global_Hardness_ev	3.696
PM7_Global_Softness_ev	0.27056277056277056
PM7_Chemical_Potential_ev	-5.154
PM7_Electronigativity_ev	5.154
PM7_Back_Donation_Energy_ev	-0.924
PM7_Electrophilicity_ev	3.593576298701299
OPENEYE_Name	(2~{S},4~{R})-~{N}-[(1~{S})-3-[[7-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-1-yl]-7-oxo-heptyl]amino]-1-[4-(4-methylthiazol-5-yl)phenyl]-3-oxo-propyl]-4-hydroxy-1-[(2~{R})-3-methyl-2-(4-methyloxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)C(CC(=O)NCCCCCCC(=O)N3CCN(CC3)CCCOc4cc5c(cc4OC)ncnc5Nc6ccc(c(c6)Cl)F)NC(=O)C7CC(CN7C(=O)C(c8c(nco8)C)C(C)C)O
Canonical_SMILES	COc1cc2ncnc(c2cc1OCCCN1CCN(CC1)C(=O)CCCCCCNC(=O)C[C@@H](c1ccc(cc1)c1scnc1C)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](c1ocnc1C)C(C)C)O)Nc1ccc(c(c1)Cl)F
InChI	1/C56H68ClFN10O8S/c1-34(2)51(52-35(3)62-32-76-52)56(73)68-30-40(69)26-46(68)55(72)65-44(37-12-14-38(15-13-37)53-36(4)63-33-77-53)29-49(70)59-18-9-7-6-8-11-50(71)67-22-20-66(21-23-67)19-10-24-75-48-27-41-45(28-47(48)74-5)60-31-61-54(41)64-39-16-17-43(58)42(57)25-39/h12-17,25,27-28,31-34,40,44,46,51,69H,6-11,18-24,26,29-30H2,1-5H3,(H,59,70)(H,65,72)(H,60,61,64)/f/h59,64-65H
InChI_3D	1S/C56H68ClFN10O8S/c1-34(2)51(52-35(3)62-32-76-52)56(73)68-30-40(69)26-46(68)55(72)65-44(37-12-14-38(15-13-37)53-36(4)63-33-77-53)29-49(70)59-18-9-7-6-8-11-50(71)67-22-20-66(21-23-67)19-10-24-75-48-27-41-45(28-47(48)74-5)60-31-61-54(41)64-39-16-17-43(58)42(57)25-39/h12-17,25,27-28,31-34,40,44,46,51,69H,6-11,18-24,26,29-30H2,1-5H3,(H,59,70)(H,65,72)(H,60,61,64)/t40-,44+,46+,51-/m1/s1
AuxInfo	1/1/N:41,42,40,39,43,47,48,46,49,50,44,3,4,1,2,5,6,52,51,34,35,32,33,53,9,31,7,8,45,36,10,11,12,56,24,23,15,14,17,38,13,21,20,54,16,37,19,18,30,28,55,25,22,26,27,29,77,75,66,57,58,59,60,64,65,63,61,62,72,70,68,67,69,73,74,71,76/E:(1,2)(12,13)(14,15)(20,21)(22,23)/F:m/E:m/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;;;d7;s1d2;s3d4;d8s13;s5d9;s7;s8d18;s6;s9d20;s14;d22;;d24;s13;;;;;;;;s32;s33;;s27s31;s31s36;s23;s24;;;;s28;s30;s44;s46;s47;s48;;s50;s49;s50;s15s45;s25s29;s41s42s55;d10s16;s10d26;d11s24;d12s23;s28s32s33;s29s36s37;s34s35s51;s17s26;s27s54;s30s52;d27;d28;d29;d30;s11s25;s38;s19s43;s18s53;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;s51;s52;s52;s53;s53;s54;s55;s56;s64;s65;s66;s72;/rC:6.0718,-16.2608,0;4.568,-15.3955,0;6.5732,-15.3896,0;5.0693,-14.5243,0;3.4711,-2.999,0;4.3349,-3.5028,0;.8679,-.4977,0;.8679,1.5135,0;4.341,-1.4977,0;3.4735,1.0079,0;6.2229,-7.0698,0;4.2381,-18.7107,0;1.7371,0,0;5.0718,-16.2594,0;6.0745,-14.5169,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2062,-3.0016,0;5.2137,-1.9965,0;4.5731,-17.1262,0;3.5784,-17.2291,0;7.6257,-6.2559,0;7.8342,-7.2339,0;2.6038,-.4989,0;8.446,-12.1318,0;-.855,-7.5115,0;9.032,-8.855,0;5.2137,-12.0026,0;10.1274,-11.2032,0;-1.7246,-6.0151,0;.0102,-6.0126,0;-1.7261,-5.01,0;.0087,-5.0075,0;10.6272,-9.6602,0;9.3188,-10.615,0;10.9364,-10.6129,0;2.9094,-16.4858,0;8.2934,-5.5115,0;10.7539,-7.4284,0;10.2423,-6.11,0;-.8704,2.5031,0;.0117,-8.0102,0;6.0805,-12.5013,0;.8785,-8.5089,0;1.7452,-9.0077,0;2.612,-9.5064,0;3.4788,-10.0051,0;-.8624,-2.5013,0;-.8609,-3.5013,0;4.3455,-10.5038,0;-.8638,-1.5013,0;6.9472,-13,0;9.4354,-7.94,0;9.8389,-7.025,0;2.6012,1.5123,0;3.4748,.0023,0;6.6295,-6.1544,0;3.3712,-18.2089,0;-.8565,-6.5115,0;9.6226,-9.6619,0;-.8594,-4.5013,0;2.6037,-1.4989,0;7.446,-12.1333,0;5.2123,-11.0026,0;8.9472,-12.9971,0;-1.7203,-8.0127,0;8.0378,-8.9631,0;4.3484,-12.5038,0;6.9713,-7.7398,0;12.5348,-9.9003,0;-.8675,1.5031,0;-.8653,-.5013,0;6.07,-3.5054,0;4.984,-18.0381,0;6.0805,-1.4978,0;6.3219,-16.6938,0;4.068,-15.397,0;7.0732,-15.3903,0;4.8174,-14.0924,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;4.3403,-.9977,0;3.9064,1.258,0;5.734,-7.1747,0;4.2902,-19.208,0;10.4624,-11.5744,0;9.7929,-11.5749,0;-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;10.5745,-9.163,0;11.1163,-9.5561,0;8.8613,-10.4132,0;11.1869,-11.0456,0;2.5378,-16.8203,0;3.2811,-16.1513,0;2.575,-16.1141,0;8.6656,-5.8453,0;7.9212,-5.1776,0;8.6273,-5.1393,0;10.5521,-7.8859,0;10.9556,-6.9709,0;11.2114,-7.6302,0;10.6998,-6.3117,0;9.7848,-5.9083,0;10.444,-5.6525,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;.2611,-7.5768,0;-.2376,-8.4436,0;5.8311,-12.9347,0;6.3299,-12.0679,0;.6291,-8.9423,0;1.1278,-8.0755,0;1.4959,-9.441,0;1.9946,-8.5743,0;2.3626,-9.9398,0;2.8614,-9.073,0;3.2294,-10.4385,0;3.7281,-9.5717,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-.3609,-3.5005,0;-1.3609,-3.502,0;4.0961,-10.9372,0;4.5949,-10.0705,0;-1.3638,-1.502,0;-.3638,-1.5005,0;7.3806,-13.2494,0;9.8929,-8.1417,0;9.3814,-6.8233,0;2.1707,-1.7489,0;7.1953,-11.7006,0;5.6449,-10.7519,0;12.9394,-10.194,0;
Duplicates	CHEMBL5192670_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192670_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192670_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192670_p0.sdf