CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196932 (2539779)

Formula C₃₃H₃₂FN₅O₂

MW 549.65

InChIKey RGXHUWCGYPWIER-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 77

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 5.65

logP 5.9593

PSA 90.98

MR 162.835

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.41608

PM7_Total_Energy_ev -6470.80293

PM7_Electronic_Energy_ev -67933.6477

PM7_Dipole_Debye 4.25715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 487.35

PM7_COSMO_Volue_cubic_ang 676.65

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.014

PM7_Global_Hardness_ev 4.007

PM7_Global_Softness_ev 0.2495632642874969

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.00175

PM7_Electrophilicity_ev 3.1797234839031696

OPENEYE_Name 4-~{tert}-butyl-~{N}-[[4-[5-(1-but-2-ynoyl-3,6-dihydro-2~{H}-pyridin-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluoro-phenyl]methyl]benzamide

SMILES C(#CC)C(=O)N1CC=C(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/C33H32FN5O2/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/h7-13,17,19-20H,14-16,18H2,1-4H3,(H,36,41)(H,35,37,38)/f/h35-36H

InChI_3D 1S/C33H32FN5O2/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/h7-13,17,19-20H,14-16,18H2,1-4H3,(H,36,41)(H,35,37,38)

AuxInfo 1/1/N:28,29,30,31,2,1,3,6,4,5,7,8,21,26,25,27,9,32,10,11,22,15,13,17,16,14,18,23,12,19,20,24,33,41,36,38,34,35,37,39,40/E:(2,3,4)(9,10)(11,12)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;;;;;s3d9;d10s12;s4d5;s7d8;s6;s9d17;d12s13;s12;;s14d21;s1;s15;s21;s22;s26;s2;;;;s17;s16s29s30s31;d11s19;s11d20;s10s20;s23s25s27;s24s32;d23;d24;s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s36;s38;/rC:2.4494,4.7352,0;3.4275,4.9431,0;-2.6911,1.6982,0;-4.4333,5.6931,0;-3.5592,4.1944,0;-2.6955,2.6982,0;-5.3016,5.1867,0;-4.4275,3.688,0;-.956,1.7008,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.1969,0;;-3.5665,5.1944,0;-5.3031,4.1816,0;-1.8257,3.2021,0;-.9515,2.7059,0;-1.8258,.1969,0;-.9578,-1.3181,0;-.1304,2.4056,0;.5408,1.6643,0;1.4712,4.5274,0;-2.7027,5.6982,0;.1802,3.3616,0;1.5196,1.8694,0;1.8303,2.8254,0;4.4057,5.151,0;-7.3186,4.1637,0;-6.311,2.4361,0;-7.6786,2.7961,0;-1.8301,4.202,0;-6.8148,3.2999,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;1.1622,3.5763,0;-1.8345,5.202,0;.8021,5.2705,0;-2.7071,6.6982,0;-.0862,3.2072,0;-3.1238,1.4475,0;-4.4348,6.1931,0;-3.1247,3.9469,0;-3.1292,2.9469,0;-5.735,5.4361,0;-4.4238,3.188,0;-.5234,1.4501,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.6194,2.3009,0;-.3151,3.4302,0;.1608,3.8612,0;2.0147,1.7993,0;1.5361,1.3696,0;2.1397,3.2181,0;2.2713,2.5897,0;4.3017,5.6401,0;4.5096,4.6619,0;4.8947,5.2549,0;-6.8867,4.4156,0;-7.7505,3.9118,0;-7.5705,4.5956,0;-6.7429,2.1842,0;-5.8791,2.688,0;-6.0591,2.0042,0;-7.9305,3.228,0;-7.4267,2.3642,0;-8.1105,2.5442,0;-2.3301,4.1998,0;-1.3301,4.2042,0;.1545,-2.1049,0;-1.4026,5.4539,0;

Duplicates CHEMBL5196932

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196932.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196932.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196932.sdf

Formula	C₃₃H₃₂FN₅O₂
MW	549.65
InChIKey	RGXHUWCGYPWIER-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	77
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	5.65
logP	5.9593
PSA	90.98
MR	162.835
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.41608
PM7_Total_Energy_ev	-6470.80293
PM7_Electronic_Energy_ev	-67933.6477
PM7_Dipole_Debye	4.25715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	487.35
PM7_COSMO_Volue_cubic_ang	676.65
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.014
PM7_Global_Hardness_ev	4.007
PM7_Global_Softness_ev	0.2495632642874969
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.00175
PM7_Electrophilicity_ev	3.1797234839031696
OPENEYE_Name	4-~{tert}-butyl-~{N}-[[4-[5-(1-but-2-ynoyl-3,6-dihydro-2~{H}-pyridin-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluoro-phenyl]methyl]benzamide
SMILES	C(#CC)C(=O)N1CC=C(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/C33H32FN5O2/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/h7-13,17,19-20H,14-16,18H2,1-4H3,(H,36,41)(H,35,37,38)/f/h35-36H
InChI_3D	1S/C33H32FN5O2/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/h7-13,17,19-20H,14-16,18H2,1-4H3,(H,36,41)(H,35,37,38)
AuxInfo	1/1/N:28,29,30,31,2,1,3,6,4,5,7,8,21,26,25,27,9,32,10,11,22,15,13,17,16,14,18,23,12,19,20,24,33,41,36,38,34,35,37,39,40/E:(2,3,4)(9,10)(11,12)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;;;;;s3d9;d10s12;s4d5;s7d8;s6;s9d17;d12s13;s12;;s14d21;s1;s15;s21;s22;s26;s2;;;;s17;s16s29s30s31;d11s19;s11d20;s10s20;s23s25s27;s24s32;d23;d24;s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s36;s38;/rC:2.4494,4.7352,0;3.4275,4.9431,0;-2.6911,1.6982,0;-4.4333,5.6931,0;-3.5592,4.1944,0;-2.6955,2.6982,0;-5.3016,5.1867,0;-4.4275,3.688,0;-.956,1.7008,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.1969,0;;-3.5665,5.1944,0;-5.3031,4.1816,0;-1.8257,3.2021,0;-.9515,2.7059,0;-1.8258,.1969,0;-.9578,-1.3181,0;-.1304,2.4056,0;.5408,1.6643,0;1.4712,4.5274,0;-2.7027,5.6982,0;.1802,3.3616,0;1.5196,1.8694,0;1.8303,2.8254,0;4.4057,5.151,0;-7.3186,4.1637,0;-6.311,2.4361,0;-7.6786,2.7961,0;-1.8301,4.202,0;-6.8148,3.2999,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;1.1622,3.5763,0;-1.8345,5.202,0;.8021,5.2705,0;-2.7071,6.6982,0;-.0862,3.2072,0;-3.1238,1.4475,0;-4.4348,6.1931,0;-3.1247,3.9469,0;-3.1292,2.9469,0;-5.735,5.4361,0;-4.4238,3.188,0;-.5234,1.4501,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.6194,2.3009,0;-.3151,3.4302,0;.1608,3.8612,0;2.0147,1.7993,0;1.5361,1.3696,0;2.1397,3.2181,0;2.2713,2.5897,0;4.3017,5.6401,0;4.5096,4.6619,0;4.8947,5.2549,0;-6.8867,4.4156,0;-7.7505,3.9118,0;-7.5705,4.5956,0;-6.7429,2.1842,0;-5.8791,2.688,0;-6.0591,2.0042,0;-7.9305,3.228,0;-7.4267,2.3642,0;-8.1105,2.5442,0;-2.3301,4.1998,0;-1.3301,4.2042,0;.1545,-2.1049,0;-1.4026,5.4539,0;
Duplicates	CHEMBL5196932
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196932.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196932.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196932.sdf