CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188524 (2530509)

Formula C₃₂H₃₃N₅O₂

MW 519.65

InChIKey LHXZLRQLKQLAOT-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 4.91

logP 5.9829

PSA 90.98

MR 159.434

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.36854

PM7_Total_Energy_ev -5896.54194

PM7_Electronic_Energy_ev -62246.46045

PM7_Dipole_Debye 3.93733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 475.4

PM7_COSMO_Volue_cubic_ang 653.92

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 3.0801420845624388

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

SMILES c1cc(ccc1c2c3c(c[nH]c3ncn2)C4=CCN(CC4)C(=O)C=C)CNC(=O)c5ccc(cc5)C(C)(C)C

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

InChI 1/C32H33N5O2/c1-5-27(38)37-16-14-22(15-17-37)26-19-33-30-28(26)29(35-20-36-30)23-8-6-21(7-9-23)18-34-31(39)24-10-12-25(13-11-24)32(2,3)4/h5-14,19-20H,1,15-18H2,2-4H3,(H,34,39)(H,33,35,36)/f/h33-34H

InChI_3D 1S/C32H33N5O2/c1-5-27(38)37-16-14-22(15-17-37)26-19-33-30-28(26)29(35-20-36-30)23-8-6-21(7-9-23)18-34-31(39)24-10-12-25(13-11-24)32(2,3)4/h5-14,19-20H,1,15-18H2,2-4H3,(H,34,39)(H,33,35,36)

AuxInfo 1/1/N:21,28,29,30,22,5,6,1,2,3,4,7,8,19,26,25,27,31,9,10,15,20,12,14,16,13,24,11,17,18,23,32,35,37,33,34,36,39,38/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;d9s11;s3d4;s5d6;s7d8;d11s12;s11;;s13d19;;d21;s14;s22;s19;s20;s26;;;;s15;s16s28s29s30;d10s17;s10d18;s9s18;s24s25s27;s23s31;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s21;s22;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s35;s37;/rC:-2.6933,1.6944,0;-.9583,1.6944,0;-3.5593,7.2048,0;-1.8243,7.2048,0;-2.6933,2.6996,0;-.9583,2.6996,0;-3.5593,8.21,0;-1.8243,8.21,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.1969,0;;-2.6918,6.7073,0;-1.8258,3.2073,0;-2.6918,8.7177,0;-1.8258,.1969,0;-.9578,-1.3181,0;-.1304,2.4056,0;.5408,1.6643,0;1.1111,6.2216,0;.8021,5.2705,0;-2.6918,5.7073,0;1.4712,4.5274,0;.1802,3.3616,0;1.5196,1.8694,0;1.8303,2.8254,0;-3.6918,10.4677,0;-1.6918,10.4677,0;-2.6918,11.4677,0;-1.8258,4.2073,0;-2.6918,10.4677,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;1.1622,3.5763,0;-1.8258,5.2073,0;-3.5579,5.2073,0;2.4494,4.7352,0;-3.1259,1.4438,0;-.5257,1.4438,0;-3.992,6.9542,0;-1.3917,6.9542,0;-3.127,2.9483,0;-.5246,2.9483,0;-3.9931,8.4587,0;-1.3906,8.4587,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.6194,2.3009,0;1.6002,6.3255,0;.7766,6.5932,0;.313,5.1666,0;-.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;-3.6918,9.9677,0;-3.6918,10.9677,0;-4.1918,10.4677,0;-1.6918,10.9677,0;-1.6918,9.9677,0;-1.1918,10.4677,0;-3.1918,11.4677,0;-2.1918,11.4677,0;-2.6918,11.9677,0;-2.3258,4.2073,0;-1.3258,4.2073,0;.1545,-2.1049,0;-1.3928,5.4573,0;

Duplicates CHEMBL5188524

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188524.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188524.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188524.sdf

Formula	C₃₂H₃₃N₅O₂
MW	519.65
InChIKey	LHXZLRQLKQLAOT-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	4.91
logP	5.9829
PSA	90.98
MR	159.434
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.36854
PM7_Total_Energy_ev	-5896.54194
PM7_Electronic_Energy_ev	-62246.46045
PM7_Dipole_Debye	3.93733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	475.4
PM7_COSMO_Volue_cubic_ang	653.92
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	3.0801420845624388
OPENEYE_Name	4-~{tert}-butyl-~{N}-[[4-[5-(1-prop-2-enoyl-3,6-dihydro-2~{H}-pyridin-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
SMILES	c1cc(ccc1c2c3c(c[nH]c3ncn2)C4=CCN(CC4)C(=O)C=C)CNC(=O)c5ccc(cc5)C(C)(C)C
Canonical_SMILES	C=CC(=O)N1CCC(=CC1)c1c[nH]c2c1c(ncn2)c1ccc(cc1)CNC(=O)c1ccc(cc1)C(C)(C)C
InChI	1/C32H33N5O2/c1-5-27(38)37-16-14-22(15-17-37)26-19-33-30-28(26)29(35-20-36-30)23-8-6-21(7-9-23)18-34-31(39)24-10-12-25(13-11-24)32(2,3)4/h5-14,19-20H,1,15-18H2,2-4H3,(H,34,39)(H,33,35,36)/f/h33-34H
InChI_3D	1S/C32H33N5O2/c1-5-27(38)37-16-14-22(15-17-37)26-19-33-30-28(26)29(35-20-36-30)23-8-6-21(7-9-23)18-34-31(39)24-10-12-25(13-11-24)32(2,3)4/h5-14,19-20H,1,15-18H2,2-4H3,(H,34,39)(H,33,35,36)
AuxInfo	1/1/N:21,28,29,30,22,5,6,1,2,3,4,7,8,19,26,25,27,31,9,10,15,20,12,14,16,13,24,11,17,18,23,32,35,37,33,34,36,39,38/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;d9s11;s3d4;s5d6;s7d8;d11s12;s11;;s13d19;;d21;s14;s22;s19;s20;s26;;;;s15;s16s28s29s30;d10s17;s10d18;s9s18;s24s25s27;s23s31;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s21;s22;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s35;s37;/rC:-2.6933,1.6944,0;-.9583,1.6944,0;-3.5593,7.2048,0;-1.8243,7.2048,0;-2.6933,2.6996,0;-.9583,2.6996,0;-3.5593,8.21,0;-1.8243,8.21,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.1969,0;;-2.6918,6.7073,0;-1.8258,3.2073,0;-2.6918,8.7177,0;-1.8258,.1969,0;-.9578,-1.3181,0;-.1304,2.4056,0;.5408,1.6643,0;1.1111,6.2216,0;.8021,5.2705,0;-2.6918,5.7073,0;1.4712,4.5274,0;.1802,3.3616,0;1.5196,1.8694,0;1.8303,2.8254,0;-3.6918,10.4677,0;-1.6918,10.4677,0;-2.6918,11.4677,0;-1.8258,4.2073,0;-2.6918,10.4677,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;1.1622,3.5763,0;-1.8258,5.2073,0;-3.5579,5.2073,0;2.4494,4.7352,0;-3.1259,1.4438,0;-.5257,1.4438,0;-3.992,6.9542,0;-1.3917,6.9542,0;-3.127,2.9483,0;-.5246,2.9483,0;-3.9931,8.4587,0;-1.3906,8.4587,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.6194,2.3009,0;1.6002,6.3255,0;.7766,6.5932,0;.313,5.1666,0;-.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;-3.6918,9.9677,0;-3.6918,10.9677,0;-4.1918,10.4677,0;-1.6918,10.9677,0;-1.6918,9.9677,0;-1.1918,10.4677,0;-3.1918,11.4677,0;-2.1918,11.4677,0;-2.6918,11.9677,0;-2.3258,4.2073,0;-1.3258,4.2073,0;.1545,-2.1049,0;-1.3928,5.4573,0;
Duplicates	CHEMBL5188524
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188524.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188524.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188524.sdf