CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199166_p7 (2542115)

Formula C₅₆H₇₄ClFN₉O₈S

MW 1087.77

InChIKey BXHBYEPLXDQKAT-KHJFXTEKNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 150

Number_Heavy_Atoms 76

Number_Rings 6

Number_Bonds 155

Rotat_Bonds 35

Unbranched_Chain 16

Chiral_Centers 3

ONatoms 17

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 17

Lipinski_Violations 4

XLogP3 0

XLogP 7.08

logP 8.4446

PSA 238.91

MR 302.47

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.24646

PM7_Total_Energy_ev -12818.75162

PM7_Electronic_Energy_ev -171363.04333

PM7_Dipole_Debye 26.57484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.187

PM7_LUMO_Energy_ev -3.981

PM7_COSMO_Area_square_ang 1041.67

PM7_COSMO_Volue_cubic_ang 1338.7

PM7_Electron_Affinity_ev 3.981

PM7_Ionization_Energy_ev 10.187

PM7_Energy_Gap_ev 6.206

PM7_Global_Hardness_ev 3.103

PM7_Global_Softness_ev 0.3222687721559781

PM7_Chemical_Potential_ev -7.084

PM7_Electronigativity_ev 7.084

PM7_Back_Donation_Energy_ev -0.77575

PM7_Electrophilicity_ev 8.086215920077345

OPENEYE_Name [(~{E})-4-[[4-(3-chloro-4-fluoro-anilino)-7-[4-[4-[6-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-6-oxo-hexoxy]butoxy]butoxy]quinazolin-6-yl]amino]-4-oxo-but-2-enyl]-dimethyl-ammonium

SMILES c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCOCCCCOCCCCOc4cc5c(cc4NC(=O)C=CC[NH+](C)C)c(ncn5)Nc6ccc(c(c6)Cl)F)O

Canonical_SMILES C[NH+](C/C=C/C(=O)Nc1cc2c(cc1OCCCCOCCCCOCCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O)ncnc2Nc1ccc(c(c1)Cl)F)C

InChI 1/C56H73ClFN9O8S/c1-37-51(76-36-62-37)39-19-17-38(18-20-39)33-59-54(71)47-30-41(68)34-67(47)55(72)52(56(2,3)4)65-50(70)15-8-7-9-24-73-25-10-11-26-74-27-12-13-28-75-48-32-45-42(31-46(48)64-49(69)16-14-23-66(5)6)53(61-35-60-45)63-40-21-22-44(58)43(57)29-40/h14,16-22,29,31-32,35-36,41,47,52,68H,7-13,15,23-28,30,33-34H2,1-6H3,(H,59,71)(H,64,69)(H,65,70)(H,60,61,63)/p+1/fC56H74ClFN9O8S/h59,63-66H/q+1

InChI_3D 1S/C56H73ClFN9O8S/c1-37-51(76-36-62-37)39-19-17-38(18-20-39)33-59-54(71)47-30-41(68)34-67(47)55(72)52(56(2,3)4)65-50(70)15-8-7-9-24-73-25-10-11-26-74-27-12-13-28-75-48-32-45-42(31-46(48)64-49(69)16-14-23-66(5)6)53(61-35-60-45)63-40-21-22-44(58)43(57)29-40/h14,16-22,29,31-32,35-36,41,47,52,68H,7-13,15,23-28,30,33-34H2,1-6H3,(H,59,71)(H,64,69)(H,65,70)(H,60,61,63)/p+1/b16-14+/t41-,47+,52-/m1/s1

AuxInfo 1/1/N:34,35,36,37,38,39,44,43,45,48,49,47,46,25,42,24,3,4,1,2,5,6,41,51,53,54,52,50,9,30,7,8,40,31,10,11,22,14,13,16,33,12,20,19,15,17,32,18,26,29,21,55,23,27,28,56,76,74,63,57,58,59,61,62,64,65,60,70,66,69,67,68,72,73,71,75/E:(2,3,4)(5,6)(17,18)(19,20)/F:m/E:m/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;;d7;s1d2;s3d4;d8s12;s5d9;s7;s8d17;s6;s9d19;s13;d21;s12;;w24;s24;;;;;;s27s30;s30s31;s22;;;;;;s14;s25;s29;s42;s43;s44;;s46;;s48;s46;s45;s47;s48;s49;s28;s35s36s37s55;d10s15;s10d23;d11s22;s28s31s32;s16s23;s17s26;s27s40;s29s55;s38s39s41;d26;d27;d28;d29;s33;s18s50;s51s53;s52s54;s19;s11s21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;s30;s30;s31;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s61;s62;s63;s64;s70;s65;/rC:1.9262,23.8702,0;.2017,23.6801,0;2.0364,22.8711,0;.3118,22.681,0;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;.2342,26.7402,0;1.7371,0,0;1.0095,24.2697,0;1.2297,22.2714,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;.8999,25.2637,0;1.6417,25.9343,0;2.6038,-.4989,0;-1.7291,-2.0025,0;-1.7277,-3.0025,0;-.8638,-1.5013,0;2.3644,19.8813,0;1.5881,16.6443,0;.0885,16.5059,0;3.5328,18.3567,0;3.3723,16.7427,0;2.5562,18.1419,0;4.0374,17.4916,0;2.6205,25.7297,0;1.5969,13.6443,0;2.5939,14.6473,0;.5939,14.6414,0;-3.9595,-3.1398,0;-4.3235,-4.5063,0;1.3393,21.2774,0;-2.5929,-3.5038,0;-.9115,16.503,0;-.9086,15.503,0;-.9057,14.503,0;-.9027,13.503,0;-.8734,3.503,0;-.8763,4.503,0;-.891,9.503,0;-.888,8.503,0;-.8704,2.5031,0;-.8998,12.503,0;-.8792,5.503,0;-.8939,10.503,0;-.8851,7.503,0;1.591,15.6443,0;1.5939,14.6443,0;2.6012,1.5123,0;3.4748,.0023,0;1.2301,26.8472,0;2.4526,17.1468,0;2.6037,-1.4989,0;-.8653,-.5013,0;1.4488,20.2834,0;.591,15.6414,0;-3.4582,-4.0051,0;.0029,-2,0;3.1705,20.4732,0;.7206,17.1418,0;.5859,17.3734,0;5.2162,16.1982,0;-.8675,1.5031,0;-.8968,11.503,0;-.8822,6.503,0;6.0743,-3.498,0;.0296,25.7568,0;4.3407,-4.5107,0;2.3288,24.1668,0;-.2558,23.8819,0;2.4948,22.6714,0;-.0921,22.3862,0;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;-.1016,27.1106,0;-2.1625,-1.7532,0;-1.2943,-3.2519,0;3.9884,18.5625,0;3.3753,18.8312,0;3.1247,16.3083,0;3.7787,16.4513,0;2.0562,18.1403,0;4.4403,17.7876,0;2.7229,26.2191,0;2.5182,25.2403,0;3.11,25.6274,0;1.0969,13.6429,0;2.0969,13.6458,0;1.5983,13.1443,0;2.5954,14.1473,0;2.5925,15.1472,0;3.0939,14.6487,0;.5925,15.1414,0;.5954,14.1414,0;.0939,14.6399,0;-3.5269,-2.8891,0;-4.3922,-3.3904,0;-4.2101,-2.7071,0;-4.5742,-4.0737,0;-4.0729,-4.939,0;-4.7562,-4.757,0;1.8363,21.3322,0;.8423,21.2226,0;-2.3423,-3.9364,0;-2.8436,-3.0712,0;-1.4115,16.5015,0;-.913,17.003,0;-1.4086,15.5015,0;-.4086,15.5045,0;-1.4057,14.5015,0;-.4057,14.5045,0;-1.4027,13.5015,0;-.4027,13.5045,0;-1.3734,3.5016,0;-.3734,3.5045,0;-.3763,4.5045,0;-1.3763,4.5016,0;-.391,9.5045,0;-1.391,9.5016,0;-1.388,8.5016,0;-.388,8.5045,0;-1.3704,2.5016,0;-.3704,2.5045,0;-1.3998,12.5015,0;-.3998,12.5045,0;-.3792,5.5045,0;-1.3792,5.5016,0;-.3939,10.5045,0;-1.3939,10.5015,0;-1.3851,7.5016,0;-.3851,7.5045,0;2.091,15.6458,0;2.1707,-1.7489,0;-1.2987,-.2519,0;1.0458,19.9875,0;.3423,15.2076,0;5.7047,16.3052,0;-3.2076,-4.4377,0;

Duplicates CHEMBL5199166_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199166_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199166_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199166_p7.sdf

Formula	C₅₆H₇₄ClFN₉O₈S
MW	1087.77
InChIKey	BXHBYEPLXDQKAT-KHJFXTEKNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	150
Number_Heavy_Atoms	76
Number_Rings	6
Number_Bonds	155
Rotat_Bonds	35
Unbranched_Chain	16
Chiral_Centers	3
ONatoms	17
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	17
Lipinski_Violations	4
XLogP3	0
XLogP	7.08
logP	8.4446
PSA	238.91
MR	302.47
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.24646
PM7_Total_Energy_ev	-12818.75162
PM7_Electronic_Energy_ev	-171363.04333
PM7_Dipole_Debye	26.57484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.187
PM7_LUMO_Energy_ev	-3.981
PM7_COSMO_Area_square_ang	1041.67
PM7_COSMO_Volue_cubic_ang	1338.7
PM7_Electron_Affinity_ev	3.981
PM7_Ionization_Energy_ev	10.187
PM7_Energy_Gap_ev	6.206
PM7_Global_Hardness_ev	3.103
PM7_Global_Softness_ev	0.3222687721559781
PM7_Chemical_Potential_ev	-7.084
PM7_Electronigativity_ev	7.084
PM7_Back_Donation_Energy_ev	-0.77575
PM7_Electrophilicity_ev	8.086215920077345
OPENEYE_Name	[(~{E})-4-[[4-(3-chloro-4-fluoro-anilino)-7-[4-[4-[6-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-6-oxo-hexoxy]butoxy]butoxy]quinazolin-6-yl]amino]-4-oxo-but-2-enyl]-dimethyl-ammonium
SMILES	c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCOCCCCOCCCCOc4cc5c(cc4NC(=O)C=CC[NH+](C)C)c(ncn5)Nc6ccc(c(c6)Cl)F)O
Canonical_SMILES	C[NH+](C/C=C/C(=O)Nc1cc2c(cc1OCCCCOCCCCOCCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O)ncnc2Nc1ccc(c(c1)Cl)F)C
InChI	1/C56H73ClFN9O8S/c1-37-51(76-36-62-37)39-19-17-38(18-20-39)33-59-54(71)47-30-41(68)34-67(47)55(72)52(56(2,3)4)65-50(70)15-8-7-9-24-73-25-10-11-26-74-27-12-13-28-75-48-32-45-42(31-46(48)64-49(69)16-14-23-66(5)6)53(61-35-60-45)63-40-21-22-44(58)43(57)29-40/h14,16-22,29,31-32,35-36,41,47,52,68H,7-13,15,23-28,30,33-34H2,1-6H3,(H,59,71)(H,64,69)(H,65,70)(H,60,61,63)/p+1/fC56H74ClFN9O8S/h59,63-66H/q+1
InChI_3D	1S/C56H73ClFN9O8S/c1-37-51(76-36-62-37)39-19-17-38(18-20-39)33-59-54(71)47-30-41(68)34-67(47)55(72)52(56(2,3)4)65-50(70)15-8-7-9-24-73-25-10-11-26-74-27-12-13-28-75-48-32-45-42(31-46(48)64-49(69)16-14-23-66(5)6)53(61-35-60-45)63-40-21-22-44(58)43(57)29-40/h14,16-22,29,31-32,35-36,41,47,52,68H,7-13,15,23-28,30,33-34H2,1-6H3,(H,59,71)(H,64,69)(H,65,70)(H,60,61,63)/p+1/b16-14+/t41-,47+,52-/m1/s1
AuxInfo	1/1/N:34,35,36,37,38,39,44,43,45,48,49,47,46,25,42,24,3,4,1,2,5,6,41,51,53,54,52,50,9,30,7,8,40,31,10,11,22,14,13,16,33,12,20,19,15,17,32,18,26,29,21,55,23,27,28,56,76,74,63,57,58,59,61,62,64,65,60,70,66,69,67,68,72,73,71,75/E:(2,3,4)(5,6)(17,18)(19,20)/F:m/E:m/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;;d7;s1d2;s3d4;d8s12;s5d9;s7;s8d17;s6;s9d19;s13;d21;s12;;w24;s24;;;;;;s27s30;s30s31;s22;;;;;;s14;s25;s29;s42;s43;s44;;s46;;s48;s46;s45;s47;s48;s49;s28;s35s36s37s55;d10s15;s10d23;d11s22;s28s31s32;s16s23;s17s26;s27s40;s29s55;s38s39s41;d26;d27;d28;d29;s33;s18s50;s51s53;s52s54;s19;s11s21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;s30;s30;s31;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s61;s62;s63;s64;s70;s65;/rC:1.9262,23.8702,0;.2017,23.6801,0;2.0364,22.8711,0;.3118,22.681,0;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;.2342,26.7402,0;1.7371,0,0;1.0095,24.2697,0;1.2297,22.2714,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;.8999,25.2637,0;1.6417,25.9343,0;2.6038,-.4989,0;-1.7291,-2.0025,0;-1.7277,-3.0025,0;-.8638,-1.5013,0;2.3644,19.8813,0;1.5881,16.6443,0;.0885,16.5059,0;3.5328,18.3567,0;3.3723,16.7427,0;2.5562,18.1419,0;4.0374,17.4916,0;2.6205,25.7297,0;1.5969,13.6443,0;2.5939,14.6473,0;.5939,14.6414,0;-3.9595,-3.1398,0;-4.3235,-4.5063,0;1.3393,21.2774,0;-2.5929,-3.5038,0;-.9115,16.503,0;-.9086,15.503,0;-.9057,14.503,0;-.9027,13.503,0;-.8734,3.503,0;-.8763,4.503,0;-.891,9.503,0;-.888,8.503,0;-.8704,2.5031,0;-.8998,12.503,0;-.8792,5.503,0;-.8939,10.503,0;-.8851,7.503,0;1.591,15.6443,0;1.5939,14.6443,0;2.6012,1.5123,0;3.4748,.0023,0;1.2301,26.8472,0;2.4526,17.1468,0;2.6037,-1.4989,0;-.8653,-.5013,0;1.4488,20.2834,0;.591,15.6414,0;-3.4582,-4.0051,0;.0029,-2,0;3.1705,20.4732,0;.7206,17.1418,0;.5859,17.3734,0;5.2162,16.1982,0;-.8675,1.5031,0;-.8968,11.503,0;-.8822,6.503,0;6.0743,-3.498,0;.0296,25.7568,0;4.3407,-4.5107,0;2.3288,24.1668,0;-.2558,23.8819,0;2.4948,22.6714,0;-.0921,22.3862,0;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;-.1016,27.1106,0;-2.1625,-1.7532,0;-1.2943,-3.2519,0;3.9884,18.5625,0;3.3753,18.8312,0;3.1247,16.3083,0;3.7787,16.4513,0;2.0562,18.1403,0;4.4403,17.7876,0;2.7229,26.2191,0;2.5182,25.2403,0;3.11,25.6274,0;1.0969,13.6429,0;2.0969,13.6458,0;1.5983,13.1443,0;2.5954,14.1473,0;2.5925,15.1472,0;3.0939,14.6487,0;.5925,15.1414,0;.5954,14.1414,0;.0939,14.6399,0;-3.5269,-2.8891,0;-4.3922,-3.3904,0;-4.2101,-2.7071,0;-4.5742,-4.0737,0;-4.0729,-4.939,0;-4.7562,-4.757,0;1.8363,21.3322,0;.8423,21.2226,0;-2.3423,-3.9364,0;-2.8436,-3.0712,0;-1.4115,16.5015,0;-.913,17.003,0;-1.4086,15.5015,0;-.4086,15.5045,0;-1.4057,14.5015,0;-.4057,14.5045,0;-1.4027,13.5015,0;-.4027,13.5045,0;-1.3734,3.5016,0;-.3734,3.5045,0;-.3763,4.5045,0;-1.3763,4.5016,0;-.391,9.5045,0;-1.391,9.5016,0;-1.388,8.5016,0;-.388,8.5045,0;-1.3704,2.5016,0;-.3704,2.5045,0;-1.3998,12.5015,0;-.3998,12.5045,0;-.3792,5.5045,0;-1.3792,5.5016,0;-.3939,10.5045,0;-1.3939,10.5015,0;-1.3851,7.5016,0;-.3851,7.5045,0;2.091,15.6458,0;2.1707,-1.7489,0;-1.2987,-.2519,0;1.0458,19.9875,0;.3423,15.2076,0;5.7047,16.3052,0;-3.2076,-4.4377,0;
Duplicates	CHEMBL5199166_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199166_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199166_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199166_p7.sdf