CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189324_p0 (2531388)

Formula C₅₄H₆₄ClFN₁₀O₈S

MW 1067.68

InChIKey CRUNLTLYQZUAHZ-HNAYALFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 139

Number_Heavy_Atoms 75

Number_Rings 8

Number_Bonds 146

Rotat_Bonds 27

Unbranched_Chain 5

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 4.35

logP 8.4201

PSA 245.72

MR 296.247

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.96661

PM7_Total_Energy_ev -12629.72914

PM7_Electronic_Energy_ev -183534.32276

PM7_Dipole_Debye 7.6831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 870.86

PM7_COSMO_Volue_cubic_ang 1279.47

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.427

PM7_Global_Hardness_ev 3.7135

PM7_Global_Softness_ev 0.26928773394371885

PM7_Chemical_Potential_ev -4.9335

PM7_Electronigativity_ev 4.9335

PM7_Back_Donation_Energy_ev -0.928375

PM7_Electrophilicity_ev 3.2771539316009157

OPENEYE_Name (2~{S},4~{R})-~{N}-[(1~{S})-3-[[5-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-1-yl]-5-oxo-pentyl]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)NCCCCC(=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)CCCCNC(=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/C54H64ClFN10O8S/c1-32(2)49(50-33(3)60-30-74-50)54(71)66-28-38(67)24-44(66)53(70)63-42(35-10-12-36(13-11-35)51-34(4)61-31-75-51)27-47(68)57-16-7-6-9-48(69)65-20-18-64(19-21-65)17-8-22-73-46-25-39-43(26-45(46)72-5)58-29-59-52(39)62-37-14-15-41(56)40(55)23-37/h10-15,23,25-26,29-32,38,42,44,49,67H,6-9,16-22,24,27-28H2,1-5H3,(H,57,68)(H,63,70)(H,58,59,62)/f/h57,62-63H

InChI_3D 1S/C54H64ClFN10O8S/c1-32(2)49(50-33(3)60-30-74-50)54(71)66-28-38(67)24-44(66)53(70)63-42(35-10-12-36(13-11-35)51-34(4)61-31-75-51)27-47(68)57-16-7-6-9-48(69)65-20-18-64(19-21-65)17-8-22-73-46-25-39-43(26-45(46)72-5)58-29-59-52(39)62-37-14-15-41(56)40(55)23-37/h10-15,23,25-26,29-32,38,42,44,49,67H,6-9,16-22,24,27-28H2,1-5H3,(H,57,68)(H,63,70)(H,58,59,62)/t38-,42+,44+,49-/m1/s1

AuxInfo 1/1/N:41,42,40,39,43,46,47,48,44,3,4,1,2,5,6,50,49,34,35,32,33,51,9,31,7,8,45,36,10,11,12,54,24,23,15,14,17,38,13,21,20,52,16,37,19,18,30,28,53,25,22,26,27,29,75,73,64,55,56,57,58,62,63,61,59,60,70,68,66,65,67,71,72,69,74/E:(1,2)(10,11)(12,13)(18,19)(20,21)/F:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s48;s47;s48;s15s45;s25s29;s41s42s53;d10s16;s10d26;d11s24;d12s23;s28s32s33;s29s36s37;s34s35s49;s17s26;s27s52;s30s50;d27;d28;d29;d30;s11s25;s38;s19s43;s18s51;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;s53;s54;s62;s63;s64;s70;/rC:8.473,-12.8805,0;9.3383,-11.3767,0;7.6018,-12.3792,0;8.4671,-10.8754,0;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;12.1568,-7.339,0;11.2896,-14.0771,0;1.7371,0,0;9.3369,-12.3767,0;7.5944,-11.3741,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2062,-3.0016,0;5.2137,-1.9965,0;10.2037,-12.8755,0;11.1154,-12.4646,0;10.6133,-7.8369,0;10.617,-6.8369,0;2.6038,-.4989,0;6.075,-8.7693,0;-.855,-7.5115,0;8.6136,-6.6159,0;4.344,-9.5038,0;6.0329,-6.8489,0;-1.7246,-6.0151,0;.0102,-6.0126,0;-1.7261,-5.01,0;.0087,-5.0075,0;7.1157,-5.6414,0;6.9478,-7.2524,0;6.1367,-5.8528,0;11.3202,-11.4858,0;9.1951,-8.8621,0;8.9816,-4.4104,0;10.3785,-4.19,0;-.8704,2.5031,0;.0117,-8.0102,0;5.2108,-10.0026,0;.8785,-8.5089,0;1.7452,-9.0077,0;-.8624,-2.5013,0;-.8609,-3.5013,0;2.612,-9.5064,0;-.8638,-1.5013,0;6.0776,-10.5013,0;9.2019,-5.8073,0;9.7902,-4.9987,0;2.6012,1.5123,0;3.4748,.0023,0;11.5653,-8.1473,0;11.7868,-13.2076,0;-.8565,-6.5115,0;7.6191,-6.5107,0;-.8594,-4.5013,0;2.6037,-1.4989,0;6.5763,-9.6346,0;3.4788,-10.0051,0;5.075,-8.7707,0;-1.7203,-8.0127,0;9.0197,-7.5297,0;4.3426,-8.5039,0;11.5675,-6.5255,0;6.0297,-4.8586,0;-.8675,1.5031,0;-.8653,-.5013,0;6.07,-3.5054,0;10.3067,-13.8704,0;6.0805,-1.4978,0;8.4745,-13.3805,0;9.7714,-11.1267,0;7.1699,-12.6311,0;8.4678,-10.3754,0;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;12.6568,-7.3402,0;11.4944,-14.5332,0;5.5437,-6.7458,0;5.8796,-7.3248,0;-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;7.5721,-5.4371,0;6.96,-5.1662,0;7.3521,-7.5466,0;5.6367,-5.8537,0;11.8096,-11.5882,0;10.8308,-11.3834,0;11.4226,-10.9964,0;8.9021,-8.4569,0;9.488,-9.2673,0;8.7899,-9.1551,0;8.6874,-4.8147,0;9.2757,-4.006,0;8.5773,-4.1162,0;9.9742,-3.8959,0;10.7828,-4.4842,0;10.6727,-3.7857,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-.2376,-8.4436,0;.2611,-7.5768,0;5.4602,-9.5692,0;4.9614,-10.436,0;1.1278,-8.0755,0;.6291,-8.9423,0;1.9946,-8.5743,0;1.4959,-9.441,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-.3609,-3.5005,0;-1.3609,-3.502,0;2.8614,-9.073,0;2.3626,-9.9398,0;-1.3638,-1.502,0;-.3638,-1.5005,0;5.8282,-10.9347,0;8.7976,-5.5131,0;10.1945,-5.2928,0;2.1707,-1.7489,0;7.0763,-9.6338,0;3.4795,-10.5051,0;5.5725,-4.6563,0;

Duplicates CHEMBL5189324_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189324_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189324_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189324_p0.sdf

Formula	C₅₄H₆₄ClFN₁₀O₈S
MW	1067.68
InChIKey	CRUNLTLYQZUAHZ-HNAYALFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	139
Number_Heavy_Atoms	75
Number_Rings	8
Number_Bonds	146
Rotat_Bonds	27
Unbranched_Chain	5
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	4.35
logP	8.4201
PSA	245.72
MR	296.247
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.96661
PM7_Total_Energy_ev	-12629.72914
PM7_Electronic_Energy_ev	-183534.32276
PM7_Dipole_Debye	7.6831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	870.86
PM7_COSMO_Volue_cubic_ang	1279.47
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.427
PM7_Global_Hardness_ev	3.7135
PM7_Global_Softness_ev	0.26928773394371885
PM7_Chemical_Potential_ev	-4.9335
PM7_Electronigativity_ev	4.9335
PM7_Back_Donation_Energy_ev	-0.928375
PM7_Electrophilicity_ev	3.2771539316009157
OPENEYE_Name	(2~{S},4~{R})-~{N}-[(1~{S})-3-[[5-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-1-yl]-5-oxo-pentyl]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)NCCCCC(=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)CCCCNC(=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/C54H64ClFN10O8S/c1-32(2)49(50-33(3)60-30-74-50)54(71)66-28-38(67)24-44(66)53(70)63-42(35-10-12-36(13-11-35)51-34(4)61-31-75-51)27-47(68)57-16-7-6-9-48(69)65-20-18-64(19-21-65)17-8-22-73-46-25-39-43(26-45(46)72-5)58-29-59-52(39)62-37-14-15-41(56)40(55)23-37/h10-15,23,25-26,29-32,38,42,44,49,67H,6-9,16-22,24,27-28H2,1-5H3,(H,57,68)(H,63,70)(H,58,59,62)/f/h57,62-63H
InChI_3D	1S/C54H64ClFN10O8S/c1-32(2)49(50-33(3)60-30-74-50)54(71)66-28-38(67)24-44(66)53(70)63-42(35-10-12-36(13-11-35)51-34(4)61-31-75-51)27-47(68)57-16-7-6-9-48(69)65-20-18-64(19-21-65)17-8-22-73-46-25-39-43(26-45(46)72-5)58-29-59-52(39)62-37-14-15-41(56)40(55)23-37/h10-15,23,25-26,29-32,38,42,44,49,67H,6-9,16-22,24,27-28H2,1-5H3,(H,57,68)(H,63,70)(H,58,59,62)/t38-,42+,44+,49-/m1/s1
AuxInfo	1/1/N:41,42,40,39,43,46,47,48,44,3,4,1,2,5,6,50,49,34,35,32,33,51,9,31,7,8,45,36,10,11,12,54,24,23,15,14,17,38,13,21,20,52,16,37,19,18,30,28,53,25,22,26,27,29,75,73,64,55,56,57,58,62,63,61,59,60,70,68,66,65,67,71,72,69,74/E:(1,2)(10,11)(12,13)(18,19)(20,21)/F:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s48;s47;s48;s15s45;s25s29;s41s42s53;d10s16;s10d26;d11s24;d12s23;s28s32s33;s29s36s37;s34s35s49;s17s26;s27s52;s30s50;d27;d28;d29;d30;s11s25;s38;s19s43;s18s51;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;s53;s54;s62;s63;s64;s70;/rC:8.473,-12.8805,0;9.3383,-11.3767,0;7.6018,-12.3792,0;8.4671,-10.8754,0;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;12.1568,-7.339,0;11.2896,-14.0771,0;1.7371,0,0;9.3369,-12.3767,0;7.5944,-11.3741,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2062,-3.0016,0;5.2137,-1.9965,0;10.2037,-12.8755,0;11.1154,-12.4646,0;10.6133,-7.8369,0;10.617,-6.8369,0;2.6038,-.4989,0;6.075,-8.7693,0;-.855,-7.5115,0;8.6136,-6.6159,0;4.344,-9.5038,0;6.0329,-6.8489,0;-1.7246,-6.0151,0;.0102,-6.0126,0;-1.7261,-5.01,0;.0087,-5.0075,0;7.1157,-5.6414,0;6.9478,-7.2524,0;6.1367,-5.8528,0;11.3202,-11.4858,0;9.1951,-8.8621,0;8.9816,-4.4104,0;10.3785,-4.19,0;-.8704,2.5031,0;.0117,-8.0102,0;5.2108,-10.0026,0;.8785,-8.5089,0;1.7452,-9.0077,0;-.8624,-2.5013,0;-.8609,-3.5013,0;2.612,-9.5064,0;-.8638,-1.5013,0;6.0776,-10.5013,0;9.2019,-5.8073,0;9.7902,-4.9987,0;2.6012,1.5123,0;3.4748,.0023,0;11.5653,-8.1473,0;11.7868,-13.2076,0;-.8565,-6.5115,0;7.6191,-6.5107,0;-.8594,-4.5013,0;2.6037,-1.4989,0;6.5763,-9.6346,0;3.4788,-10.0051,0;5.075,-8.7707,0;-1.7203,-8.0127,0;9.0197,-7.5297,0;4.3426,-8.5039,0;11.5675,-6.5255,0;6.0297,-4.8586,0;-.8675,1.5031,0;-.8653,-.5013,0;6.07,-3.5054,0;10.3067,-13.8704,0;6.0805,-1.4978,0;8.4745,-13.3805,0;9.7714,-11.1267,0;7.1699,-12.6311,0;8.4678,-10.3754,0;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;12.6568,-7.3402,0;11.4944,-14.5332,0;5.5437,-6.7458,0;5.8796,-7.3248,0;-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;7.5721,-5.4371,0;6.96,-5.1662,0;7.3521,-7.5466,0;5.6367,-5.8537,0;11.8096,-11.5882,0;10.8308,-11.3834,0;11.4226,-10.9964,0;8.9021,-8.4569,0;9.488,-9.2673,0;8.7899,-9.1551,0;8.6874,-4.8147,0;9.2757,-4.006,0;8.5773,-4.1162,0;9.9742,-3.8959,0;10.7828,-4.4842,0;10.6727,-3.7857,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-.2376,-8.4436,0;.2611,-7.5768,0;5.4602,-9.5692,0;4.9614,-10.436,0;1.1278,-8.0755,0;.6291,-8.9423,0;1.9946,-8.5743,0;1.4959,-9.441,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-.3609,-3.5005,0;-1.3609,-3.502,0;2.8614,-9.073,0;2.3626,-9.9398,0;-1.3638,-1.502,0;-.3638,-1.5005,0;5.8282,-10.9347,0;8.7976,-5.5131,0;10.1945,-5.2928,0;2.1707,-1.7489,0;7.0763,-9.6338,0;3.4795,-10.5051,0;5.5725,-4.6563,0;
Duplicates	CHEMBL5189324_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189324_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189324_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189324_p0.sdf