CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189324_p7 (2531389)

Formula C₅₄H₆₅ClFN₁₀O₈S

MW 1068.68

InChIKey CRUNLTLYQZUAHZ-OIIDXGSSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 140

Number_Heavy_Atoms 75

Number_Rings 8

Number_Bonds 147

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 18

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP 4.35

logP 8.6343

PSA 246.92

MR 297.21

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.22377

PM7_Total_Energy_ev -12637.02292

PM7_Electronic_Energy_ev -191585.7632

PM7_Dipole_Debye 29.12668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.677

PM7_LUMO_Energy_ev -3.597

PM7_COSMO_Area_square_ang 830.66

PM7_COSMO_Volue_cubic_ang 1280.23

PM7_Electron_Affinity_ev 3.597

PM7_Ionization_Energy_ev 10.677

PM7_Energy_Gap_ev 7.08

PM7_Global_Hardness_ev 3.54

PM7_Global_Softness_ev 0.2824858757062147

PM7_Chemical_Potential_ev -7.137

PM7_Electronigativity_ev 7.137

PM7_Back_Donation_Energy_ev -0.885

PM7_Electrophilicity_ev 7.194458898305085

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-4-ium-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)N3CC[NH+](CC3)CCCOc4cc5c(cc4OC)ncnc5Nc6ccc(c(c6)Cl)F)NC(=O)C7CC(CN7C(=O)C(c8c(nco8)C)C(C)C)O

Canonical_SMILES COc1cc2ncnc(c2cc1OCCC[N@@H+]1CCN(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)/p+1/fC54H65ClFN10O8S/h57,62-64H/q+1

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)/p+1/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:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s61;/rC:2.2389,11.8236,0;.9103,12.9395,0;1.5924,11.0539,0;.2638,12.1697,0;4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;6.2712,8.9974,0;3.1457,15.0294,0;1.7371,0,0;1.8946,12.7625,0;.6016,11.223,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.5377,13.5282,0;3.535,13.455,0;4.6505,8.9357,0;4.997,7.9976,0;2.6038,-.4989,0;.0677,8.2551,0;-6.0106,4.6968,0;3.1908,7.103,0;-1.8102,8.3515,0;.6868,6.4368,0;-4.6838,3.5856,0;-6.3143,2.993,0;-4.3405,2.641,0;-5.971,2.0484,0;2.1181,5.6738,0;1.4078,7.1296,0;1.1259,5.5367,0;4.0631,12.6058,0;2.9667,9.4124,0;4.293,5.1574,0;5.6807,5.4296,0;-.8704,2.5031,0;-5.3675,5.4626,0;-1.167,9.1172,0;-4.7243,6.2283,0;-4.0812,6.9941,0;-2.5988,.4962,0;-3.4656,.9949,0;-3.4381,7.7598,0;-1.732,-.0025,0;-.5239,9.883,0;4.0208,6.5452,0;4.8508,5.9874,0;2.6012,1.5123,0;3.4748,.0023,0;5.4384,9.5539,0;3.911,14.3832,0;-5.669,3.757,0;2.2928,6.6631,0;-4.9824,1.8677,0;2.6037,-1.4989,0;.2418,9.2398,0;-2.7949,8.5256,0;-.8721,7.9135,0;-6.9954,4.8709,0;3.2589,8.1007,0;-1.4686,7.4116,0;5.9967,8.0312,0;1.5468,3.8381,0;-.8675,1.5031,0;-.8653,-.5013,0;6.0743,-3.498,0;2.2932,14.4981,0;4.3407,-4.5107,0;2.7314,11.7373,0;.7402,13.4096,0;1.7646,10.5845,0;-.2283,12.2582,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;6.7404,9.17,0;3.1817,15.5281,0;.2626,6.1721,0;.3796,6.8313,0;-4.6845,4.0856,0;-4.1915,3.6727,0;-6.7477,2.7436,0;-6.6348,3.3768,0;-3.9079,2.8916,0;-4.0178,2.259,0;-5.9731,1.5484,0;-6.4636,1.9627,0;2.6168,5.6385,0;2.1347,5.1741,0;1.6867,7.5446,0;.656,5.366,0;4.4877,12.8698,0;3.6385,12.3418,0;4.3272,12.1812,0;3.1029,9.8935,0;2.8305,8.9313,0;2.4856,9.5486,0;3.878,5.4363,0;4.7079,4.8785,0;4.014,4.7424,0;5.4018,5.0146,0;5.9596,5.8445,0;6.0957,5.1507,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-5.7504,5.7842,0;-4.9846,5.141,0;-.7842,8.7957,0;-1.5499,9.4388,0;-4.3415,5.9068,0;-5.1072,6.5499,0;-3.6983,6.6725,0;-4.4641,7.3157,0;-2.3494,.9296,0;-2.8482,.0628,0;-3.7149,.5615,0;-3.2162,1.4283,0;-3.0552,7.4383,0;-3.8209,8.0814,0;-1.4827,.4308,0;-1.9814,-.4359,0;-.9068,10.2045,0;3.7419,6.1302,0;5.1297,6.4024,0;2.1707,-1.7489,0;.7118,9.4106,0;-2.9657,8.9955,0;1.1866,3.4913,0;-5.1545,1.3983,0;

Duplicates CHEMBL5189324_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189324_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189324_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189324_p7.sdf

Formula	C₅₄H₆₅ClFN₁₀O₈S
MW	1068.68
InChIKey	CRUNLTLYQZUAHZ-OIIDXGSSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	140
Number_Heavy_Atoms	75
Number_Rings	8
Number_Bonds	147
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	18
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	4.35
logP	8.6343
PSA	246.92
MR	297.21
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.22377
PM7_Total_Energy_ev	-12637.02292
PM7_Electronic_Energy_ev	-191585.7632
PM7_Dipole_Debye	29.12668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.677
PM7_LUMO_Energy_ev	-3.597
PM7_COSMO_Area_square_ang	830.66
PM7_COSMO_Volue_cubic_ang	1280.23
PM7_Electron_Affinity_ev	3.597
PM7_Ionization_Energy_ev	10.677
PM7_Energy_Gap_ev	7.08
PM7_Global_Hardness_ev	3.54
PM7_Global_Softness_ev	0.2824858757062147
PM7_Chemical_Potential_ev	-7.137
PM7_Electronigativity_ev	7.137
PM7_Back_Donation_Energy_ev	-0.885
PM7_Electrophilicity_ev	7.194458898305085
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-4-ium-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)N3CC[NH+](CC3)CCCOc4cc5c(cc4OC)ncnc5Nc6ccc(c(c6)Cl)F)NC(=O)C7CC(CN7C(=O)C(c8c(nco8)C)C(C)C)O
Canonical_SMILES	COc1cc2ncnc(c2cc1OCCC[N@@H+]1CCN(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)/p+1/fC54H65ClFN10O8S/h57,62-64H/q+1
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)/p+1/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:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s61;/rC:2.2389,11.8236,0;.9103,12.9395,0;1.5924,11.0539,0;.2638,12.1697,0;4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;6.2712,8.9974,0;3.1457,15.0294,0;1.7371,0,0;1.8946,12.7625,0;.6016,11.223,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.5377,13.5282,0;3.535,13.455,0;4.6505,8.9357,0;4.997,7.9976,0;2.6038,-.4989,0;.0677,8.2551,0;-6.0106,4.6968,0;3.1908,7.103,0;-1.8102,8.3515,0;.6868,6.4368,0;-4.6838,3.5856,0;-6.3143,2.993,0;-4.3405,2.641,0;-5.971,2.0484,0;2.1181,5.6738,0;1.4078,7.1296,0;1.1259,5.5367,0;4.0631,12.6058,0;2.9667,9.4124,0;4.293,5.1574,0;5.6807,5.4296,0;-.8704,2.5031,0;-5.3675,5.4626,0;-1.167,9.1172,0;-4.7243,6.2283,0;-4.0812,6.9941,0;-2.5988,.4962,0;-3.4656,.9949,0;-3.4381,7.7598,0;-1.732,-.0025,0;-.5239,9.883,0;4.0208,6.5452,0;4.8508,5.9874,0;2.6012,1.5123,0;3.4748,.0023,0;5.4384,9.5539,0;3.911,14.3832,0;-5.669,3.757,0;2.2928,6.6631,0;-4.9824,1.8677,0;2.6037,-1.4989,0;.2418,9.2398,0;-2.7949,8.5256,0;-.8721,7.9135,0;-6.9954,4.8709,0;3.2589,8.1007,0;-1.4686,7.4116,0;5.9967,8.0312,0;1.5468,3.8381,0;-.8675,1.5031,0;-.8653,-.5013,0;6.0743,-3.498,0;2.2932,14.4981,0;4.3407,-4.5107,0;2.7314,11.7373,0;.7402,13.4096,0;1.7646,10.5845,0;-.2283,12.2582,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;6.7404,9.17,0;3.1817,15.5281,0;.2626,6.1721,0;.3796,6.8313,0;-4.6845,4.0856,0;-4.1915,3.6727,0;-6.7477,2.7436,0;-6.6348,3.3768,0;-3.9079,2.8916,0;-4.0178,2.259,0;-5.9731,1.5484,0;-6.4636,1.9627,0;2.6168,5.6385,0;2.1347,5.1741,0;1.6867,7.5446,0;.656,5.366,0;4.4877,12.8698,0;3.6385,12.3418,0;4.3272,12.1812,0;3.1029,9.8935,0;2.8305,8.9313,0;2.4856,9.5486,0;3.878,5.4363,0;4.7079,4.8785,0;4.014,4.7424,0;5.4018,5.0146,0;5.9596,5.8445,0;6.0957,5.1507,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-5.7504,5.7842,0;-4.9846,5.141,0;-.7842,8.7957,0;-1.5499,9.4388,0;-4.3415,5.9068,0;-5.1072,6.5499,0;-3.6983,6.6725,0;-4.4641,7.3157,0;-2.3494,.9296,0;-2.8482,.0628,0;-3.7149,.5615,0;-3.2162,1.4283,0;-3.0552,7.4383,0;-3.8209,8.0814,0;-1.4827,.4308,0;-1.9814,-.4359,0;-.9068,10.2045,0;3.7419,6.1302,0;5.1297,6.4024,0;2.1707,-1.7489,0;.7118,9.4106,0;-2.9657,8.9955,0;1.1866,3.4913,0;-5.1545,1.3983,0;
Duplicates	CHEMBL5189324_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189324_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189324_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189324_p7.sdf