CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198455 (2541380)

Formula C₂₉H₂₄FN₅O₂

MW 493.54

InChIKey MMGMXYVAPMJPNR-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

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 0

XLogP3 0

XLogP 4.09

logP 4.6618

PSA 90.98

MR 143.565

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.17996

PM7_Total_Energy_ev -5870.84331

PM7_Electronic_Energy_ev -56679.57844

PM7_Dipole_Debye 5.46334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 438.1

PM7_COSMO_Volue_cubic_ang 594.09

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 3.294782345182766

OPENEYE_Name ~{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)c5ccccc5

Canonical_SMILES CC#CC(=O)N1CCC(=CC1)c1c[nH]c2c1c(ncn2)c1ccc(c(c1)F)CNC(=O)c1ccccc1

InChI 1/C29H24FN5O2/c1-2-6-25(36)35-13-11-19(12-14-35)23-17-31-28-26(23)27(33-18-34-28)21-9-10-22(24(30)15-21)16-32-29(37)20-7-4-3-5-8-20/h3-5,7-11,15,17-18H,12-14,16H2,1H3,(H,32,37)(H,31,33,34)/f/h31-32H

InChI_3D 1S/C29H24FN5O2/c1-2-6-25(36)35-13-11-19(12-14-35)23-17-31-28-26(23)27(33-18-34-28)21-9-10-22(24(30)15-21)16-32-29(37)20-7-4-3-5-8-20/h3-5,7-11,15,17-18H,12-14,16H2,1H3,(H,32,37)(H,31,33,34)

AuxInfo 1/1/N:28,2,3,4,5,1,7,8,6,9,21,26,25,27,10,29,11,12,22,16,14,17,15,18,23,13,19,20,24,37,32,34,30,31,33,35,36/E:(4,5)(7,8)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;;;;s6d10;d11s13;d7s8;s9;s10d17;d13s14;s13;;s15d21;s1;s16;s21;s22;s26;s2;s17;d12s19;s12d20;s11s20;s23s25s27;s24s29;d23;d24;s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s32;s34;/rC:2.4494,4.7352,0;3.4275,4.9431,0;-2.6677,8.7162,0;-1.8024,8.2149,0;-3.5374,8.2225,0;-.9605,1.6982,0;-1.8068,7.2097,0;-3.5418,7.2173,0;-.9561,2.6982,0;-2.6956,1.7008,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.1969,0;;-2.6765,6.7058,0;-1.8259,3.2021,0;-2.7001,2.7059,0;-1.8258,.1969,0;-.9578,-1.3181,0;-.1304,2.4056,0;.5408,1.6643,0;1.4712,4.5274,0;-2.6809,5.7058,0;.1802,3.3616,0;1.5196,1.8694,0;1.8303,2.8254,0;4.4057,5.151,0;-1.8215,4.202,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;1.1622,3.5763,0;-1.8171,5.202,0;.8021,5.2705,0;-3.5491,5.2097,0;-3.5654,3.2072,0;-2.6655,9.2162,0;-1.3686,8.4636,0;-3.9689,8.4751,0;-.5278,1.4475,0;-1.3742,6.9591,0;-3.9766,6.9705,0;-.5224,2.9469,0;-3.1282,1.4501,0;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;-2.3215,4.2042,0;-1.3215,4.1998,0;.1545,-2.1049,0;-1.383,5.4501,0;

Duplicates CHEMBL5198455

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198455.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198455.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198455.sdf

Formula	C₂₉H₂₄FN₅O₂
MW	493.54
InChIKey	MMGMXYVAPMJPNR-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
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	0
XLogP3	0
XLogP	4.09
logP	4.6618
PSA	90.98
MR	143.565
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.17996
PM7_Total_Energy_ev	-5870.84331
PM7_Electronic_Energy_ev	-56679.57844
PM7_Dipole_Debye	5.46334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	438.1
PM7_COSMO_Volue_cubic_ang	594.09
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	3.294782345182766
OPENEYE_Name	~{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)c5ccccc5
Canonical_SMILES	CC#CC(=O)N1CCC(=CC1)c1c[nH]c2c1c(ncn2)c1ccc(c(c1)F)CNC(=O)c1ccccc1
InChI	1/C29H24FN5O2/c1-2-6-25(36)35-13-11-19(12-14-35)23-17-31-28-26(23)27(33-18-34-28)21-9-10-22(24(30)15-21)16-32-29(37)20-7-4-3-5-8-20/h3-5,7-11,15,17-18H,12-14,16H2,1H3,(H,32,37)(H,31,33,34)/f/h31-32H
InChI_3D	1S/C29H24FN5O2/c1-2-6-25(36)35-13-11-19(12-14-35)23-17-31-28-26(23)27(33-18-34-28)21-9-10-22(24(30)15-21)16-32-29(37)20-7-4-3-5-8-20/h3-5,7-11,15,17-18H,12-14,16H2,1H3,(H,32,37)(H,31,33,34)
AuxInfo	1/1/N:28,2,3,4,5,1,7,8,6,9,21,26,25,27,10,29,11,12,22,16,14,17,15,18,23,13,19,20,24,37,32,34,30,31,33,35,36/E:(4,5)(7,8)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;;;;s6d10;d11s13;d7s8;s9;s10d17;d13s14;s13;;s15d21;s1;s16;s21;s22;s26;s2;s17;d12s19;s12d20;s11s20;s23s25s27;s24s29;d23;d24;s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s32;s34;/rC:2.4494,4.7352,0;3.4275,4.9431,0;-2.6677,8.7162,0;-1.8024,8.2149,0;-3.5374,8.2225,0;-.9605,1.6982,0;-1.8068,7.2097,0;-3.5418,7.2173,0;-.9561,2.6982,0;-2.6956,1.7008,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.1969,0;;-2.6765,6.7058,0;-1.8259,3.2021,0;-2.7001,2.7059,0;-1.8258,.1969,0;-.9578,-1.3181,0;-.1304,2.4056,0;.5408,1.6643,0;1.4712,4.5274,0;-2.6809,5.7058,0;.1802,3.3616,0;1.5196,1.8694,0;1.8303,2.8254,0;4.4057,5.151,0;-1.8215,4.202,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;1.1622,3.5763,0;-1.8171,5.202,0;.8021,5.2705,0;-3.5491,5.2097,0;-3.5654,3.2072,0;-2.6655,9.2162,0;-1.3686,8.4636,0;-3.9689,8.4751,0;-.5278,1.4475,0;-1.3742,6.9591,0;-3.9766,6.9705,0;-.5224,2.9469,0;-3.1282,1.4501,0;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;-2.3215,4.2042,0;-1.3215,4.1998,0;.1545,-2.1049,0;-1.383,5.4501,0;
Duplicates	CHEMBL5198455
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198455.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198455.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198455.sdf