CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192012 (2534368)

Formula C₅₅H₅₈Cl₃F₂N₉O₇

MW 1101.48

InChIKey LTJHZMMOMQLXCP-OLOGSUPBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 76

Number_Rings 7

Number_Bonds 140

Rotat_Bonds 24

Unbranched_Chain 13

Chiral_Centers 4

ONatoms 16

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 8.99

logP 10.4949

PSA 209.79

MR 291.219

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.88135

PM7_Total_Energy_ev -13009.43886

PM7_Electronic_Energy_ev -197253.18671

PM7_Dipole_Debye 8.73892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 814.19

PM7_COSMO_Volue_cubic_ang 1299.2

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 2.727663267973856

OPENEYE_Name (2~{R},3~{S},4~{R},5~{S})-~{N}-[4-[2-[2-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxy-phenyl]-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

SMILES C(#CCOCCOCCOCCNC(=O)c1ccc(c(c1)OC)NC(=O)C2C(C(C(N2)CC(C)(C)C)(C#N)c3ccc(cc3F)Cl)c4cccc(c4F)Cl)c5cn(c6c5c(nc(n6)N)Cl)Cc7c(c(c(cn7)C)OC)C

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C#N)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)NCCOCCOCCOCC#Cc1cn(c2c1c(Cl)nc(n2)N)Cc1ncc(c(c1C)OC)C

InChI 1/C55H58Cl3F2N9O7/c1-31-27-64-41(32(2)48(31)73-7)29-69-28-34(44-49(58)67-53(62)68-50(44)69)10-9-18-74-20-22-76-23-21-75-19-17-63-51(70)33-13-16-40(42(24-33)72-6)65-52(71)47-45(36-11-8-12-38(57)46(36)60)55(30-61,43(66-47)26-54(3,4)5)37-15-14-35(56)25-39(37)59/h8,11-16,24-25,27-28,43,45,47,66H,17-23,26,29H2,1-7H3,(H,63,70)(H,65,71)(H2,62,67,68)/f/h63,65H,62H2

InChI_3D 1S/C55H58Cl3F2N9O7/c1-31-27-64-41(32(2)48(31)73-7)29-69-28-34(44-49(58)67-53(62)68-50(44)69)10-9-18-74-20-22-76-23-21-75-19-17-63-51(70)33-13-16-40(42(24-33)72-6)65-52(71)47-45(36-11-8-12-38(57)46(36)60)55(30-61,43(66-47)26-54(3,4)5)37-15-14-35(56)25-39(37)59/h8,11-16,24-25,27-28,43,45,47,66H,17-23,26,29H2,1-7H3,(H,63,70)(H,65,71)(H2,62,67,68)/t43-,45-,47+,55-/m0/s1

AuxInfo 1/1/N:39,40,41,42,43,44,45,4,2,1,6,9,5,10,7,8,49,46,50,51,53,52,54,11,12,48,13,14,47,3,20,21,17,15,27,18,19,28,25,22,29,23,37,16,35,26,36,24,31,30,33,34,32,55,38,74,75,76,72,73,56,62,64,57,63,61,59,58,60,65,66,67,68,69,70,71/E:(3,4,5)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOFFClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d4;;d5;s4;d7;;;;;s1d14;s15;s5d11;s6;s7;d13;;s8;s11d22;s20d21;s12d19;d18;s10d12;d9s26;s21;d16;s16;;s17;;s18;s34s35;;s3s19s35s37;s20;s21;;;;;;s2;s29;s37;;s49;;s51;;s53;s41s42s43s48;t3;s13d29;s30d32;d31s32;s14s30s47;s36s37;s32;s22s34;s33s49;d33;d34;s23s44;s24s45;s46s51;s50s53;s52s54;s25;s26;s27;s28;s31;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s35;s36;s37;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s61;s62;s62;s63;s64;/rC:.309,.951,0;.6181,1.9021,0;15.1887,-2.0456,0;12.5755,-2.8368,0;11.592,3.3109,0;13.1636,-2.0279,0;17.9563,-2.675,0;12.5444,3.006,0;12.9868,-3.754,0;18.5499,-3.4862,0;11.0582,1.6599,0;17.1497,-4.5107,0;.2621,-5.2297,0;.592,-.8146,0;;-.9578,-.311,0;10.8478,2.6429,0;14.1587,-2.1269,0;16.9624,-2.7857,0;1.246,-5.4358,0;1.6018,-3.7377,0;12.7548,2.0231,0;12.0128,1.3451,0;1.9108,-4.6888,0;16.5561,-3.6995,0;14.5699,-3.0441,0;18.1496,-4.4082,0;13.9861,-3.8623,0;.6179,-3.5315,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;9.8968,2.9519,0;13.9194,.741,0;15.1815,-.707,0;15.5861,.2075,0;16.7952,-.8704,0;15.9291,-1.3734,0;1.5591,-6.3855,0;2.2698,-2.9936,0;20.3571,.3023,0;19.72,-.9602,0;19.0945,.9395,0;11.4799,-.303,0;4.2906,-4.3026,0;.9271,2.8531,0;.309,-2.5805,0;18.4574,-.3231,0;8.2026,2.5919,0;7.2515,2.9009,0;1.5452,4.7552,0;2.4963,4.4462,0;5.3494,3.519,0;4.3984,3.8281,0;19.4072,-.0104,0;14.4484,-2.7178,0;-.0569,-4.2765,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;16.5818,.1113,0;-4.2081,-2.1939,0;13.7072,1.7182,0;9.1536,2.2828,0;9.6889,3.9301,0;13.1792,.0686,0;12.2221,.3672,0;3.6236,-5.0476,0;1.2362,3.8042,0;6.3005,3.21,0;3.4473,4.1371,0;15.5618,-3.8059,0;15.565,-3.1431,0;18.7401,-5.2152,0;14.3953,-4.7748,0;-1.8258,1.1969,0;12.0782,-2.7851,0;11.4873,3.7999,0;12.959,-1.5717,0;18.1575,-2.2172,0;12.915,3.3416,0;12.6928,-4.1584,0;19.0468,-3.4308,0;10.6861,1.326,0;16.9465,-4.9676,0;-.0702,-5.6032,0;1.092,-.8146,0;14.7477,-.4584,0;15.6869,.6972,0;17,-1.3265,0;2.034,-6.2289,0;1.0843,-6.5421,0;1.7157,-6.8604,0;1.8978,-2.6595,0;2.6419,-3.3276,0;2.6039,-2.6215,0;20.2007,.7773,0;20.5135,-.1726,0;20.832,.4587,0;20.1949,-.8039,0;19.2451,-1.1166,0;19.8763,-1.4352,0;18.6196,.7831,0;19.5694,1.0958,0;18.9382,1.4144,0;11.1448,.0681,0;11.815,-.6741,0;11.1088,-.6381,0;3.918,-3.9691,0;4.6631,-4.636,0;4.6241,-3.93,0;.4516,3.0077,0;1.4027,2.6986,0;-.1666,-2.735,0;.7845,-2.426,0;18.301,.1518,0;18.6138,-.798,0;8.3571,3.0674,0;8.048,2.1164,0;7.4061,3.3765,0;7.097,2.4254,0;1.6998,5.2308,0;1.0697,4.9098,0;2.6508,4.9217,0;2.3418,3.9707,0;5.504,3.9946,0;5.1949,3.0435,0;4.2439,3.3526,0;4.5529,4.3036,0;16.914,.485,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;14.0773,2.0544,0;9.2576,1.7938,0;

Duplicates CHEMBL5192012

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192012.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192012.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192012.sdf

Formula	C₅₅H₅₈Cl₃F₂N₉O₇
MW	1101.48
InChIKey	LTJHZMMOMQLXCP-OLOGSUPBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	76
Number_Rings	7
Number_Bonds	140
Rotat_Bonds	24
Unbranched_Chain	13
Chiral_Centers	4
ONatoms	16
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	8.99
logP	10.4949
PSA	209.79
MR	291.219
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.88135
PM7_Total_Energy_ev	-13009.43886
PM7_Electronic_Energy_ev	-197253.18671
PM7_Dipole_Debye	8.73892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	814.19
PM7_COSMO_Volue_cubic_ang	1299.2
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	2.727663267973856
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S})-~{N}-[4-[2-[2-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxy-phenyl]-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILES	C(#CCOCCOCCOCCNC(=O)c1ccc(c(c1)OC)NC(=O)C2C(C(C(N2)CC(C)(C)C)(C#N)c3ccc(cc3F)Cl)c4cccc(c4F)Cl)c5cn(c6c5c(nc(n6)N)Cl)Cc7c(c(c(cn7)C)OC)C
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C#N)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)NCCOCCOCCOCC#Cc1cn(c2c1c(Cl)nc(n2)N)Cc1ncc(c(c1C)OC)C
InChI	1/C55H58Cl3F2N9O7/c1-31-27-64-41(32(2)48(31)73-7)29-69-28-34(44-49(58)67-53(62)68-50(44)69)10-9-18-74-20-22-76-23-21-75-19-17-63-51(70)33-13-16-40(42(24-33)72-6)65-52(71)47-45(36-11-8-12-38(57)46(36)60)55(30-61,43(66-47)26-54(3,4)5)37-15-14-35(56)25-39(37)59/h8,11-16,24-25,27-28,43,45,47,66H,17-23,26,29H2,1-7H3,(H,63,70)(H,65,71)(H2,62,67,68)/f/h63,65H,62H2
InChI_3D	1S/C55H58Cl3F2N9O7/c1-31-27-64-41(32(2)48(31)73-7)29-69-28-34(44-49(58)67-53(62)68-50(44)69)10-9-18-74-20-22-76-23-21-75-19-17-63-51(70)33-13-16-40(42(24-33)72-6)65-52(71)47-45(36-11-8-12-38(57)46(36)60)55(30-61,43(66-47)26-54(3,4)5)37-15-14-35(56)25-39(37)59/h8,11-16,24-25,27-28,43,45,47,66H,17-23,26,29H2,1-7H3,(H,63,70)(H,65,71)(H2,62,67,68)/t43-,45-,47+,55-/m0/s1
AuxInfo	1/1/N:39,40,41,42,43,44,45,4,2,1,6,9,5,10,7,8,49,46,50,51,53,52,54,11,12,48,13,14,47,3,20,21,17,15,27,18,19,28,25,22,29,23,37,16,35,26,36,24,31,30,33,34,32,55,38,74,75,76,72,73,56,62,64,57,63,61,59,58,60,65,66,67,68,69,70,71/E:(3,4,5)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOFFClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d4;;d5;s4;d7;;;;;s1d14;s15;s5d11;s6;s7;d13;;s8;s11d22;s20d21;s12d19;d18;s10d12;d9s26;s21;d16;s16;;s17;;s18;s34s35;;s3s19s35s37;s20;s21;;;;;;s2;s29;s37;;s49;;s51;;s53;s41s42s43s48;t3;s13d29;s30d32;d31s32;s14s30s47;s36s37;s32;s22s34;s33s49;d33;d34;s23s44;s24s45;s46s51;s50s53;s52s54;s25;s26;s27;s28;s31;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s35;s36;s37;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s61;s62;s62;s63;s64;/rC:.309,.951,0;.6181,1.9021,0;15.1887,-2.0456,0;12.5755,-2.8368,0;11.592,3.3109,0;13.1636,-2.0279,0;17.9563,-2.675,0;12.5444,3.006,0;12.9868,-3.754,0;18.5499,-3.4862,0;11.0582,1.6599,0;17.1497,-4.5107,0;.2621,-5.2297,0;.592,-.8146,0;;-.9578,-.311,0;10.8478,2.6429,0;14.1587,-2.1269,0;16.9624,-2.7857,0;1.246,-5.4358,0;1.6018,-3.7377,0;12.7548,2.0231,0;12.0128,1.3451,0;1.9108,-4.6888,0;16.5561,-3.6995,0;14.5699,-3.0441,0;18.1496,-4.4082,0;13.9861,-3.8623,0;.6179,-3.5315,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;9.8968,2.9519,0;13.9194,.741,0;15.1815,-.707,0;15.5861,.2075,0;16.7952,-.8704,0;15.9291,-1.3734,0;1.5591,-6.3855,0;2.2698,-2.9936,0;20.3571,.3023,0;19.72,-.9602,0;19.0945,.9395,0;11.4799,-.303,0;4.2906,-4.3026,0;.9271,2.8531,0;.309,-2.5805,0;18.4574,-.3231,0;8.2026,2.5919,0;7.2515,2.9009,0;1.5452,4.7552,0;2.4963,4.4462,0;5.3494,3.519,0;4.3984,3.8281,0;19.4072,-.0104,0;14.4484,-2.7178,0;-.0569,-4.2765,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;16.5818,.1113,0;-4.2081,-2.1939,0;13.7072,1.7182,0;9.1536,2.2828,0;9.6889,3.9301,0;13.1792,.0686,0;12.2221,.3672,0;3.6236,-5.0476,0;1.2362,3.8042,0;6.3005,3.21,0;3.4473,4.1371,0;15.5618,-3.8059,0;15.565,-3.1431,0;18.7401,-5.2152,0;14.3953,-4.7748,0;-1.8258,1.1969,0;12.0782,-2.7851,0;11.4873,3.7999,0;12.959,-1.5717,0;18.1575,-2.2172,0;12.915,3.3416,0;12.6928,-4.1584,0;19.0468,-3.4308,0;10.6861,1.326,0;16.9465,-4.9676,0;-.0702,-5.6032,0;1.092,-.8146,0;14.7477,-.4584,0;15.6869,.6972,0;17,-1.3265,0;2.034,-6.2289,0;1.0843,-6.5421,0;1.7157,-6.8604,0;1.8978,-2.6595,0;2.6419,-3.3276,0;2.6039,-2.6215,0;20.2007,.7773,0;20.5135,-.1726,0;20.832,.4587,0;20.1949,-.8039,0;19.2451,-1.1166,0;19.8763,-1.4352,0;18.6196,.7831,0;19.5694,1.0958,0;18.9382,1.4144,0;11.1448,.0681,0;11.815,-.6741,0;11.1088,-.6381,0;3.918,-3.9691,0;4.6631,-4.636,0;4.6241,-3.93,0;.4516,3.0077,0;1.4027,2.6986,0;-.1666,-2.735,0;.7845,-2.426,0;18.301,.1518,0;18.6138,-.798,0;8.3571,3.0674,0;8.048,2.1164,0;7.4061,3.3765,0;7.097,2.4254,0;1.6998,5.2308,0;1.0697,4.9098,0;2.6508,4.9217,0;2.3418,3.9707,0;5.504,3.9946,0;5.1949,3.0435,0;4.2439,3.3526,0;4.5529,4.3036,0;16.914,.485,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;14.0773,2.0544,0;9.2576,1.7938,0;
Duplicates	CHEMBL5192012
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192012.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192012.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192012.sdf