CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189632 (2531722)

Formula C₅₁H₅₀Cl₃F₂N₉O₅

MW 1013.37

InChIKey YFCNFGBVSUKDGB-RATROSJQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 70

Number_Rings 7

Number_Bonds 126

Rotat_Bonds 18

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 14

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 9.06

logP 10.4617

PSA 191.33

MR 269.821

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.56921

PM7_Total_Energy_ev -11820.33546

PM7_Electronic_Energy_ev -172860.79404

PM7_Dipole_Debye 4.59519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.438

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 754.93

PM7_COSMO_Volue_cubic_ang 1173.45

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.438

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -4.6375

PM7_Electronigativity_ev 4.6375

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 2.8294180042099724

OPENEYE_Name (2~{R},3~{S},4~{R},5~{S})-~{N}-[4-[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]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(#CCOCCNC(=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 N#C[C@@]1([C@@H](N[C@H]([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1ccc(cc1OC)C(=O)NCCOCC#Cc1cn(c2c1c(Cl)nc(n2)N)Cc1ncc(c(c1C)OC)C)CC(C)(C)C)c1ccc(cc1F)Cl

InChI 1/C51H50Cl3F2N9O5/c1-27-23-60-37(28(2)44(27)69-7)25-65-24-30(40-45(54)63-49(58)64-46(40)65)10-9-18-70-19-17-59-47(66)29-13-16-36(38(20-29)68-6)61-48(67)43-41(32-11-8-12-34(53)42(32)56)51(26-57,39(62-43)22-50(3,4)5)33-15-14-31(52)21-35(33)55/h8,11-16,20-21,23-24,39,41,43,62H,17-19,22,25H2,1-7H3,(H,59,66)(H,61,67)(H2,58,63,64)/f/h59,61H,58H2

InChI_3D 1S/C51H50Cl3F2N9O5/c1-27-23-60-37(28(2)44(27)69-7)25-65-24-30(40-45(54)63-49(58)64-46(40)65)10-9-18-70-19-17-59-47(66)29-13-16-36(38(20-29)68-6)61-48(67)43-41(32-11-8-12-34(53)42(32)56)51(26-57,39(62-43)22-50(3,4)5)33-15-14-31(52)21-35(33)55/h8,11-16,20-21,23-24,39,41,43,62H,17-19,22,25H2,1-7H3,(H,59,66)(H,61,67)(H2,58,63,64)/t39-,41-,43+,51-/m0/s1

AuxInfo 1/1/N:39,40,41,42,43,44,45,4,2,1,6,9,5,10,7,8,49,46,50,11,12,48,13,14,47,3,20,21,17,15,27,18,19,28,25,22,29,23,37,16,35,26,36,24,31,30,33,34,32,51,38,68,69,70,66,67,52,58,60,53,59,57,55,54,56,61,62,63,64,65/E:(3,4,5)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOFFClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41s42s43s48;t3;s13d29;s30d32;d31s32;s14s30s47;s36s37;s32;s22s34;s33s49;d33;d34;s23s44;s24s45;s46s50;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;s57;s58;s58;s59;s60;/rC:.309,.951,0;.6181,1.9021,0;6.2631,11.9781,0;7.0543,9.3649,0;1.1352,9.0957,0;6.2455,9.953,0;6.8925,14.7457,0;1.4402,10.0481,0;7.9716,9.7762,0;7.7037,15.3393,0;2.7862,8.5619,0;8.7282,13.9391,0;.2621,-5.2297,0;.592,-.8146,0;;-.9578,-.311,0;1.8033,8.3515,0;6.3445,10.9481,0;7.0032,13.7519,0;1.246,-5.4358,0;1.6018,-3.7377,0;2.4231,10.2585,0;3.1011,9.5165,0;1.9108,-4.6888,0;7.917,13.3455,0;7.2617,11.3594,0;8.6257,14.939,0;8.0799,10.7755,0;.6179,-3.5315,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;1.4942,7.4005,0;3.7052,11.4231,0;4.9245,11.9709,0;4.0101,12.3755,0;5.0879,13.5846,0;5.5909,12.7185,0;1.5591,-6.3855,0;2.2698,-2.9936,0;4.1497,16.4341,0;5.4123,15.797,0;3.5126,15.1715,0;4.7492,8.9836,0;4.2906,-4.3026,0;.9271,2.8531,0;.309,-2.5805,0;4.7752,14.5344,0;1.8543,5.7063,0;1.5453,4.7552,0;4.4625,15.4843,0;6.9354,11.2378,0;-.0569,-4.2765,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;4.1063,13.3712,0;-4.2081,-2.1939,0;2.728,11.2109,0;2.1634,6.6573,0;.5161,7.1926,0;4.3776,10.6829,0;4.079,9.7258,0;3.6236,-5.0476,0;1.2362,3.8042,0;8.0234,12.3512,0;7.3606,12.3544,0;9.4327,15.5295,0;8.9923,11.1847,0;-1.8258,1.1969,0;7.0027,8.8676,0;.6463,8.991,0;5.7892,9.7484,0;6.4347,14.9469,0;1.1045,10.4187,0;8.376,9.4822,0;7.6483,15.8362,0;3.1202,8.1898,0;9.1851,13.7359,0;-.0702,-5.6032,0;1.092,-.8146,0;4.6759,11.5371,0;3.5203,12.4763,0;5.544,13.7894,0;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;3.6748,16.2778,0;4.6247,16.5905,0;3.9934,16.909,0;5.2559,16.2719,0;5.5687,15.3221,0;5.8872,15.9534,0;3.669,14.6966,0;3.3563,15.6465,0;3.0377,15.0152,0;4.3781,8.6485,0;5.1203,9.3187,0;5.0842,8.6125,0;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;4.3003,14.3781,0;5.2501,14.6908,0;1.3788,5.8608,0;2.3298,5.5517,0;2.0208,4.6007,0;1.0697,4.9098,0;3.7325,13.7034,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;2.3918,11.581,0;2.6524,6.7613,0;

Duplicates CHEMBL5189632

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189632.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189632.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189632.sdf

Formula	C₅₁H₅₀Cl₃F₂N₉O₅
MW	1013.37
InChIKey	YFCNFGBVSUKDGB-RATROSJQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	70
Number_Rings	7
Number_Bonds	126
Rotat_Bonds	18
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	14
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	9.06
logP	10.4617
PSA	191.33
MR	269.821
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.56921
PM7_Total_Energy_ev	-11820.33546
PM7_Electronic_Energy_ev	-172860.79404
PM7_Dipole_Debye	4.59519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.438
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	754.93
PM7_COSMO_Volue_cubic_ang	1173.45
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.438
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-4.6375
PM7_Electronigativity_ev	4.6375
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	2.8294180042099724
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S})-~{N}-[4-[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]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(#CCOCCNC(=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	N#C[C@@]1([C@@H](N[C@H]([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1ccc(cc1OC)C(=O)NCCOCC#Cc1cn(c2c1c(Cl)nc(n2)N)Cc1ncc(c(c1C)OC)C)CC(C)(C)C)c1ccc(cc1F)Cl
InChI	1/C51H50Cl3F2N9O5/c1-27-23-60-37(28(2)44(27)69-7)25-65-24-30(40-45(54)63-49(58)64-46(40)65)10-9-18-70-19-17-59-47(66)29-13-16-36(38(20-29)68-6)61-48(67)43-41(32-11-8-12-34(53)42(32)56)51(26-57,39(62-43)22-50(3,4)5)33-15-14-31(52)21-35(33)55/h8,11-16,20-21,23-24,39,41,43,62H,17-19,22,25H2,1-7H3,(H,59,66)(H,61,67)(H2,58,63,64)/f/h59,61H,58H2
InChI_3D	1S/C51H50Cl3F2N9O5/c1-27-23-60-37(28(2)44(27)69-7)25-65-24-30(40-45(54)63-49(58)64-46(40)65)10-9-18-70-19-17-59-47(66)29-13-16-36(38(20-29)68-6)61-48(67)43-41(32-11-8-12-34(53)42(32)56)51(26-57,39(62-43)22-50(3,4)5)33-15-14-31(52)21-35(33)55/h8,11-16,20-21,23-24,39,41,43,62H,17-19,22,25H2,1-7H3,(H,59,66)(H,61,67)(H2,58,63,64)/t39-,41-,43+,51-/m0/s1
AuxInfo	1/1/N:39,40,41,42,43,44,45,4,2,1,6,9,5,10,7,8,49,46,50,11,12,48,13,14,47,3,20,21,17,15,27,18,19,28,25,22,29,23,37,16,35,26,36,24,31,30,33,34,32,51,38,68,69,70,66,67,52,58,60,53,59,57,55,54,56,61,62,63,64,65/E:(3,4,5)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOFFClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41s42s43s48;t3;s13d29;s30d32;d31s32;s14s30s47;s36s37;s32;s22s34;s33s49;d33;d34;s23s44;s24s45;s46s50;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;s57;s58;s58;s59;s60;/rC:.309,.951,0;.6181,1.9021,0;6.2631,11.9781,0;7.0543,9.3649,0;1.1352,9.0957,0;6.2455,9.953,0;6.8925,14.7457,0;1.4402,10.0481,0;7.9716,9.7762,0;7.7037,15.3393,0;2.7862,8.5619,0;8.7282,13.9391,0;.2621,-5.2297,0;.592,-.8146,0;;-.9578,-.311,0;1.8033,8.3515,0;6.3445,10.9481,0;7.0032,13.7519,0;1.246,-5.4358,0;1.6018,-3.7377,0;2.4231,10.2585,0;3.1011,9.5165,0;1.9108,-4.6888,0;7.917,13.3455,0;7.2617,11.3594,0;8.6257,14.939,0;8.0799,10.7755,0;.6179,-3.5315,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;1.4942,7.4005,0;3.7052,11.4231,0;4.9245,11.9709,0;4.0101,12.3755,0;5.0879,13.5846,0;5.5909,12.7185,0;1.5591,-6.3855,0;2.2698,-2.9936,0;4.1497,16.4341,0;5.4123,15.797,0;3.5126,15.1715,0;4.7492,8.9836,0;4.2906,-4.3026,0;.9271,2.8531,0;.309,-2.5805,0;4.7752,14.5344,0;1.8543,5.7063,0;1.5453,4.7552,0;4.4625,15.4843,0;6.9354,11.2378,0;-.0569,-4.2765,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;4.1063,13.3712,0;-4.2081,-2.1939,0;2.728,11.2109,0;2.1634,6.6573,0;.5161,7.1926,0;4.3776,10.6829,0;4.079,9.7258,0;3.6236,-5.0476,0;1.2362,3.8042,0;8.0234,12.3512,0;7.3606,12.3544,0;9.4327,15.5295,0;8.9923,11.1847,0;-1.8258,1.1969,0;7.0027,8.8676,0;.6463,8.991,0;5.7892,9.7484,0;6.4347,14.9469,0;1.1045,10.4187,0;8.376,9.4822,0;7.6483,15.8362,0;3.1202,8.1898,0;9.1851,13.7359,0;-.0702,-5.6032,0;1.092,-.8146,0;4.6759,11.5371,0;3.5203,12.4763,0;5.544,13.7894,0;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;3.6748,16.2778,0;4.6247,16.5905,0;3.9934,16.909,0;5.2559,16.2719,0;5.5687,15.3221,0;5.8872,15.9534,0;3.669,14.6966,0;3.3563,15.6465,0;3.0377,15.0152,0;4.3781,8.6485,0;5.1203,9.3187,0;5.0842,8.6125,0;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;4.3003,14.3781,0;5.2501,14.6908,0;1.3788,5.8608,0;2.3298,5.5517,0;2.0208,4.6007,0;1.0697,4.9098,0;3.7325,13.7034,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;2.3918,11.581,0;2.6524,6.7613,0;
Duplicates	CHEMBL5189632
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189632.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189632.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189632.sdf