CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187781_t0 (2529717)

Formula C₂₆H₂₆N₈O₂

MW 482.54

InChIKey AWJQSGPZTMCZNV-XMIDKYLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 4.5749

PSA 112.99

MR 140.829

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.69839

PM7_Total_Energy_ev -5622.2884

PM7_Electronic_Energy_ev -54763.2676

PM7_Dipole_Debye 7.94101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.74

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 460.85

PM7_COSMO_Volue_cubic_ang 565.22

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 7.74

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -4.022

PM7_Electronigativity_ev 4.022

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 2.175428187197418

OPENEYE_Name ~{N}-[2-(dimethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-1~{H}-imidazole-4-carboxamide

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)C)NC(=O)c5c[nH]cn5

Canonical_SMILES COc1cc(N(C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1c[nH]cn1

InChI 1/C26H26N8O2/c1-33(2)23-12-24(36-4)20(11-19(23)30-25(35)21-13-27-15-29-21)32-26-28-10-9-18(31-26)17-14-34(3)22-8-6-5-7-16(17)22/h5-15H,1-4H3,(H,27,29)(H,30,35)(H,28,31,32)/f/h27,30,32H

InChI_3D 1S/C26H26N8O2/c1-33(2)23-12-24(36-4)20(11-19(23)30-25(35)21-13-27-15-29-21)32-26-28-10-9-18(31-26)17-14-34(3)22-8-6-5-7-16(17)22/h5-15H,1-4H3,(H,27,29)(H,30,35)(H,28,31,32)

AuxInfo 1/1/N:24,25,23,26,1,2,3,4,5,8,6,7,10,9,11,12,13,19,15,16,20,14,17,18,22,21,30,27,28,33,29,32,34,31,35,36/E:(1,2)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;;;d3;d9s12;d4s12;d6;s6;d7s15;s7d16;s5s13;d10;;s20;;;;;s8d21;d11s20;d19s21;s10s11;s9s14s23;s16s21;s15s22;s17s24s25;d22;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s32;s33;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.6421,-2.9607,0;3.2858,.5023,0;2.6095,-8.0911,0;.9986,-7.9238,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.2215,-5.2772,0;5.5825,-3.5801,0;6.199,-5.4881,0;6.5668,-3.7833,0;3.0028,-1.2636,0;2.403,-7.1126,0;4.292,-2.4247,0;3.0722,-6.3696,0;3.0028,2.268,0;7.4844,-6.649,0;5.8362,-7.1817,0;8.2142,-3.2483,0;3.6239,-3.1754,0;1.407,-7.0092,0;3.9815,-1.4688,0;1.7456,-8.5952,0;2.6938,1.3169,0;5.2708,-2.6299,0;4.0503,-6.5776,0;6.5065,-6.4396,0;2.7633,-5.4185,0;7.2361,-3.0403,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.3064,-3.3313,0;3.7858,.5023,0;3.0666,-8.2937,0;.5095,-8.0277,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.5891,-6.1601,0;7.3796,-7.138,0;7.9733,-6.7538,0;6.2073,-7.5169,0;5.4652,-6.8466,0;5.5011,-7.5528,0;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;1.6947,-9.0927,0;5.6043,-2.2574,0;4.2048,-7.0531,0;

Duplicates CHEMBL5187781_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187781_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187781_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187781_t0.sdf

Formula	C₂₆H₂₆N₈O₂
MW	482.54
InChIKey	AWJQSGPZTMCZNV-XMIDKYLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	4.5749
PSA	112.99
MR	140.829
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.69839
PM7_Total_Energy_ev	-5622.2884
PM7_Electronic_Energy_ev	-54763.2676
PM7_Dipole_Debye	7.94101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.74
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	460.85
PM7_COSMO_Volue_cubic_ang	565.22
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	7.74
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-4.022
PM7_Electronigativity_ev	4.022
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	2.175428187197418
OPENEYE_Name	~{N}-[2-(dimethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-1~{H}-imidazole-4-carboxamide
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)C)NC(=O)c5c[nH]cn5
Canonical_SMILES	COc1cc(N(C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1c[nH]cn1
InChI	1/C26H26N8O2/c1-33(2)23-12-24(36-4)20(11-19(23)30-25(35)21-13-27-15-29-21)32-26-28-10-9-18(31-26)17-14-34(3)22-8-6-5-7-16(17)22/h5-15H,1-4H3,(H,27,29)(H,30,35)(H,28,31,32)/f/h27,30,32H
InChI_3D	1S/C26H26N8O2/c1-33(2)23-12-24(36-4)20(11-19(23)30-25(35)21-13-27-15-29-21)32-26-28-10-9-18(31-26)17-14-34(3)22-8-6-5-7-16(17)22/h5-15H,1-4H3,(H,27,29)(H,30,35)(H,28,31,32)
AuxInfo	1/1/N:24,25,23,26,1,2,3,4,5,8,6,7,10,9,11,12,13,19,15,16,20,14,17,18,22,21,30,27,28,33,29,32,34,31,35,36/E:(1,2)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;;;d3;d9s12;d4s12;d6;s6;d7s15;s7d16;s5s13;d10;;s20;;;;;s8d21;d11s20;d19s21;s10s11;s9s14s23;s16s21;s15s22;s17s24s25;d22;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s32;s33;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.6421,-2.9607,0;3.2858,.5023,0;2.6095,-8.0911,0;.9986,-7.9238,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.2215,-5.2772,0;5.5825,-3.5801,0;6.199,-5.4881,0;6.5668,-3.7833,0;3.0028,-1.2636,0;2.403,-7.1126,0;4.292,-2.4247,0;3.0722,-6.3696,0;3.0028,2.268,0;7.4844,-6.649,0;5.8362,-7.1817,0;8.2142,-3.2483,0;3.6239,-3.1754,0;1.407,-7.0092,0;3.9815,-1.4688,0;1.7456,-8.5952,0;2.6938,1.3169,0;5.2708,-2.6299,0;4.0503,-6.5776,0;6.5065,-6.4396,0;2.7633,-5.4185,0;7.2361,-3.0403,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.3064,-3.3313,0;3.7858,.5023,0;3.0666,-8.2937,0;.5095,-8.0277,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.5891,-6.1601,0;7.3796,-7.138,0;7.9733,-6.7538,0;6.2073,-7.5169,0;5.4652,-6.8466,0;5.5011,-7.5528,0;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;1.6947,-9.0927,0;5.6043,-2.2574,0;4.2048,-7.0531,0;
Duplicates	CHEMBL5187781_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187781_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187781_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187781_t0.sdf