CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189231 (2531292)

Formula C₃₃H₃₄FN₅O₂

MW 551.66

InChIKey PBRRETCEYMWFQN-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.99

logP 6.0496

PSA 90.98

MR 162.517

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.59815

PM7_Total_Energy_ev -6498.36165

PM7_Electronic_Energy_ev -69341.10794

PM7_Dipole_Debye 5.03171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 488.59

PM7_COSMO_Volue_cubic_ang 692.41

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 3.0202261113163402

OPENEYE_Name 4-~{tert}-butyl-~{N}-[[4-[5-(1-but-2-ynoyl-4-piperidyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluoro-phenyl]methyl]benzamide

SMILES C(#CC)C(=O)N1CCC(CC1)c2c[nH]c3c2c(ncn3)c4ccc(c(c4)F)CNC(=O)c5ccc(cc5)C(C)(C)C

Canonical_SMILES CC#CC(=O)N1CCC(CC1)c1c[nH]c2c1c(ncn2)c1ccc(c(c1)F)CNC(=O)c1ccc(cc1)C(C)(C)C

InChI 1/C33H34FN5O2/c1-5-6-28(40)39-15-13-21(14-16-39)26-19-35-31-29(26)30(37-20-38-31)23-7-8-24(27(34)17-23)18-36-32(41)22-9-11-25(12-10-22)33(2,3)4/h7-12,17,19-21H,13-16,18H2,1-4H3,(H,36,41)(H,35,37,38)/f/h35-36H

InChI_3D 1S/C33H34FN5O2/c1-5-6-28(40)39-15-13-21(14-16-39)26-19-35-31-29(26)30(37-20-38-31)23-7-8-24(27(34)17-23)18-36-32(41)22-9-11-25(12-10-22)33(2,3)4/h7-12,17,19-21H,13-16,18H2,1-4H3,(H,36,41)(H,35,37,38)

AuxInfo 1/1/N:28,29,30,31,2,1,3,6,4,5,7,8,23,24,25,26,9,32,10,11,27,14,13,17,16,15,18,21,12,19,20,22,33,41,36,38,34,35,37,39,40/E:(2,3,4)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;;;;;s3d9;s4d5;d10s12;s7d8;s6;s9d17;d12s13;s12;s1;s14;;;s23;s24;s15s23s24;s2;;;;s17;s16s29s30s31;d11s19;s11d20;s10s20;s21s25s26;s22s32;d21;d22;s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s36;s38;/rC:3.9757,2.7933,0;4.8591,2.3247,0;-.9605,2.4482,0;-4.8081,7.4487,0;-4.8157,5.7138,0;-.9561,3.4482,0;-5.8132,7.4532,0;-5.8209,5.7182,0;-2.6956,2.4508,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.9469,0;-4.3144,6.5791,0;;-6.3248,6.5879,0;-1.8259,3.9521,0;-2.7001,3.4559,0;-1.8258,.1969,0;-.9578,-1.3181,0;3.0923,3.262,0;-3.3144,6.5747,0;.5021,2.6636,0;1.4229,1.1931,0;1.3541,3.1971,0;2.2748,1.7266,0;.5408,1.6643,0;5.7425,1.856,0;-7.3203,7.5923,0;-7.3292,5.5923,0;-8.3247,6.5967,0;-1.8182,5.702,0;-7.3248,6.5923,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;2.2448,2.7313,0;-2.8182,5.7064,0;3.0565,4.2613,0;-2.8106,7.4385,0;-3.5654,3.9572,0;-.5278,2.1975,0;-4.5555,7.8803,0;-4.567,5.28,0;-.5224,3.6969,0;-6.0601,7.888,0;-6.0715,5.2855,0;-3.1282,2.2001,0;1.092,-.8146,0;-3.1265,-1.5674,0;.0133,2.5583,0;.3139,3.1268,0;1.7574,.8215,0;1.1147,.7994,0;1.0184,3.5677,0;1.66,3.5926,0;2.7642,1.8291,0;2.4617,1.2628,0;.0456,1.733,0;5.5081,1.4143,0;5.9768,2.2977,0;6.1842,1.6217,0;-6.8204,7.5901,0;-7.8203,7.5945,0;-7.3181,8.0923,0;-7.8291,5.5945,0;-6.8292,5.5901,0;-7.3314,5.0923,0;-8.3269,6.0967,0;-8.3225,7.0967,0;-8.8247,6.5989,0;-1.816,6.202,0;-1.3182,5.6998,0;.1545,-2.1049,0;-3.0701,5.2745,0;

Duplicates CHEMBL5189231

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189231.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189231.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189231.sdf

Formula	C₃₃H₃₄FN₅O₂
MW	551.66
InChIKey	PBRRETCEYMWFQN-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.99
logP	6.0496
PSA	90.98
MR	162.517
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.59815
PM7_Total_Energy_ev	-6498.36165
PM7_Electronic_Energy_ev	-69341.10794
PM7_Dipole_Debye	5.03171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	488.59
PM7_COSMO_Volue_cubic_ang	692.41
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	3.0202261113163402
OPENEYE_Name	4-~{tert}-butyl-~{N}-[[4-[5-(1-but-2-ynoyl-4-piperidyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluoro-phenyl]methyl]benzamide
SMILES	C(#CC)C(=O)N1CCC(CC1)c2c[nH]c3c2c(ncn3)c4ccc(c(c4)F)CNC(=O)c5ccc(cc5)C(C)(C)C
Canonical_SMILES	CC#CC(=O)N1CCC(CC1)c1c[nH]c2c1c(ncn2)c1ccc(c(c1)F)CNC(=O)c1ccc(cc1)C(C)(C)C
InChI	1/C33H34FN5O2/c1-5-6-28(40)39-15-13-21(14-16-39)26-19-35-31-29(26)30(37-20-38-31)23-7-8-24(27(34)17-23)18-36-32(41)22-9-11-25(12-10-22)33(2,3)4/h7-12,17,19-21H,13-16,18H2,1-4H3,(H,36,41)(H,35,37,38)/f/h35-36H
InChI_3D	1S/C33H34FN5O2/c1-5-6-28(40)39-15-13-21(14-16-39)26-19-35-31-29(26)30(37-20-38-31)23-7-8-24(27(34)17-23)18-36-32(41)22-9-11-25(12-10-22)33(2,3)4/h7-12,17,19-21H,13-16,18H2,1-4H3,(H,36,41)(H,35,37,38)
AuxInfo	1/1/N:28,29,30,31,2,1,3,6,4,5,7,8,23,24,25,26,9,32,10,11,27,14,13,17,16,15,18,21,12,19,20,22,33,41,36,38,34,35,37,39,40/E:(2,3,4)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;;;;;s3d9;s4d5;d10s12;s7d8;s6;s9d17;d12s13;s12;s1;s14;;;s23;s24;s15s23s24;s2;;;;s17;s16s29s30s31;d11s19;s11d20;s10s20;s21s25s26;s22s32;d21;d22;s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s36;s38;/rC:3.9757,2.7933,0;4.8591,2.3247,0;-.9605,2.4482,0;-4.8081,7.4487,0;-4.8157,5.7138,0;-.9561,3.4482,0;-5.8132,7.4532,0;-5.8209,5.7182,0;-2.6956,2.4508,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.9469,0;-4.3144,6.5791,0;;-6.3248,6.5879,0;-1.8259,3.9521,0;-2.7001,3.4559,0;-1.8258,.1969,0;-.9578,-1.3181,0;3.0923,3.262,0;-3.3144,6.5747,0;.5021,2.6636,0;1.4229,1.1931,0;1.3541,3.1971,0;2.2748,1.7266,0;.5408,1.6643,0;5.7425,1.856,0;-7.3203,7.5923,0;-7.3292,5.5923,0;-8.3247,6.5967,0;-1.8182,5.702,0;-7.3248,6.5923,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;2.2448,2.7313,0;-2.8182,5.7064,0;3.0565,4.2613,0;-2.8106,7.4385,0;-3.5654,3.9572,0;-.5278,2.1975,0;-4.5555,7.8803,0;-4.567,5.28,0;-.5224,3.6969,0;-6.0601,7.888,0;-6.0715,5.2855,0;-3.1282,2.2001,0;1.092,-.8146,0;-3.1265,-1.5674,0;.0133,2.5583,0;.3139,3.1268,0;1.7574,.8215,0;1.1147,.7994,0;1.0184,3.5677,0;1.66,3.5926,0;2.7642,1.8291,0;2.4617,1.2628,0;.0456,1.733,0;5.5081,1.4143,0;5.9768,2.2977,0;6.1842,1.6217,0;-6.8204,7.5901,0;-7.8203,7.5945,0;-7.3181,8.0923,0;-7.8291,5.5945,0;-6.8292,5.5901,0;-7.3314,5.0923,0;-8.3269,6.0967,0;-8.3225,7.0967,0;-8.8247,6.5989,0;-1.816,6.202,0;-1.3182,5.6998,0;.1545,-2.1049,0;-3.0701,5.2745,0;
Duplicates	CHEMBL5189231
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189231.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189231.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189231.sdf