CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199776 (2542773)

Formula C₂₈H₂₃N₇O₂

MW 489.54

InChIKey GHEHIBFXKDMDHV-WWXRYIHZNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 5.9638

PSA 134.92

MR 144.676

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.57233

PM7_Total_Energy_ev -5642.66034

PM7_Electronic_Energy_ev -48394.28748

PM7_Dipole_Debye 3.81337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.207

PM7_LUMO_Energy_ev -1.542

PM7_COSMO_Area_square_ang 505.93

PM7_COSMO_Volue_cubic_ang 558.79

PM7_Electron_Affinity_ev 1.542

PM7_Ionization_Energy_ev 8.207

PM7_Energy_Gap_ev 6.665

PM7_Global_Hardness_ev 3.3325

PM7_Global_Softness_ev 0.30007501875468867

PM7_Chemical_Potential_ev -4.8745

PM7_Electronigativity_ev 4.8745

PM7_Back_Donation_Energy_ev -0.833125

PM7_Electrophilicity_ev 3.565003788447112

OPENEYE_Name ~{N}-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methyl-phenyl]quinoline-5-carboxamide

SMILES c1cc(c2cccnc2c1)C(=O)Nc3ccc(c(c3)C(=O)Nc4cnc(nc4)Nc5cccc(c5)N)C

Canonical_SMILES Nc1cccc(c1)Nc1ncc(cn1)NC(=O)c1cc(ccc1C)NC(=O)c1cccc2c1cccn2

InChI 1/C28H23N7O2/c1-17-10-11-20(33-26(36)23-7-3-9-25-22(23)8-4-12-30-25)14-24(17)27(37)34-21-15-31-28(32-16-21)35-19-6-2-5-18(29)13-19/h2-16H,29H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)/f/h33-35H

InChI_3D 1S/C28H23N7O2/c1-17-10-11-20(33-26(36)23-7-3-9-25-22(23)8-4-12-30-25)14-24(17)27(37)34-21-15-31-28(32-16-21)35-19-6-2-5-18(29)13-19/h2-16H,29H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)

AuxInfo 1/1/N:28,2,1,3,8,9,5,4,7,6,10,13,12,11,14,15,19,22,23,21,24,16,17,18,20,26,27,25,32,29,30,31,34,35,33,36,37/E:(15,16)(31,32)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;;s1;d2;s2;d6;;;s3;;;s4;s5d16;s11;s6d18;d7s16;s10d11;s8d12;d9s12;d14s15;;s17;s18;s19;d13s20;s14d25;d15s25;s22;s23s25;s21s26;s24s27;d26;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s28;s32;s32;s33;s34;s35;/rC:0,1.0089,0;-3.4345,-9.7882,0;3.4805,-.0073,0;2.6039,-.5053,0;;2.6093,-5.2603,0;.8707,1.5185,0;-4.2986,-10.2916,0;-3.4413,-8.783,0;2.6082,-4.2551,0;.8732,-4.257,0;-5.1763,-8.7948,0;3.4848,1.0014,0;-2.5949,-5.2696,0;-1.7213,-6.7687,0;1.7371,0,0;.8707,-.4993,0;.8743,-5.2622,0;1.7424,-5.7588,0;1.7414,1.0089,0;1.7402,-3.7484,0;-5.1694,-9.8,0;-4.3122,-8.2812,0;-1.7225,-5.7687,0;-3.4564,-6.7754,0;.8726,-2.2493,0;.0096,-5.7644,0;1.7434,-6.7588,0;2.6125,1.5125,0;-3.4661,-5.7704,0;-2.584,-7.2745,0;-6.0313,-10.3071,0;-4.319,-7.2812,0;1.7391,-2.7484,0;-.8577,-5.2666,0;.0071,-2.7502,0;.0121,-6.7644,0;-.4338,1.2576,0;-3.0001,-10.0359,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.0422,-5.5105,0;.8707,2.0185,0;-4.2952,-10.7915,0;-3.0093,-8.5313,0;3.0417,-4.006,0;.4392,-4.0087,0;-5.6117,-8.549,0;3.9191,1.2491,0;-2.5954,-4.7696,0;-1.2874,-7.017,0;1.2434,-6.7593,0;2.2434,-6.7582,0;1.744,-7.2588,0;-6.4664,-10.0607,0;-6.0272,-10.8071,0;-4.7537,-7.0342,0;2.1719,-2.4979,0;-.859,-4.7666,0;

Duplicates CHEMBL5199776

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199776.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199776.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199776.sdf

Formula	C₂₈H₂₃N₇O₂
MW	489.54
InChIKey	GHEHIBFXKDMDHV-WWXRYIHZNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	5.9638
PSA	134.92
MR	144.676
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.57233
PM7_Total_Energy_ev	-5642.66034
PM7_Electronic_Energy_ev	-48394.28748
PM7_Dipole_Debye	3.81337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.207
PM7_LUMO_Energy_ev	-1.542
PM7_COSMO_Area_square_ang	505.93
PM7_COSMO_Volue_cubic_ang	558.79
PM7_Electron_Affinity_ev	1.542
PM7_Ionization_Energy_ev	8.207
PM7_Energy_Gap_ev	6.665
PM7_Global_Hardness_ev	3.3325
PM7_Global_Softness_ev	0.30007501875468867
PM7_Chemical_Potential_ev	-4.8745
PM7_Electronigativity_ev	4.8745
PM7_Back_Donation_Energy_ev	-0.833125
PM7_Electrophilicity_ev	3.565003788447112
OPENEYE_Name	~{N}-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methyl-phenyl]quinoline-5-carboxamide
SMILES	c1cc(c2cccnc2c1)C(=O)Nc3ccc(c(c3)C(=O)Nc4cnc(nc4)Nc5cccc(c5)N)C
Canonical_SMILES	Nc1cccc(c1)Nc1ncc(cn1)NC(=O)c1cc(ccc1C)NC(=O)c1cccc2c1cccn2
InChI	1/C28H23N7O2/c1-17-10-11-20(33-26(36)23-7-3-9-25-22(23)8-4-12-30-25)14-24(17)27(37)34-21-15-31-28(32-16-21)35-19-6-2-5-18(29)13-19/h2-16H,29H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)/f/h33-35H
InChI_3D	1S/C28H23N7O2/c1-17-10-11-20(33-26(36)23-7-3-9-25-22(23)8-4-12-30-25)14-24(17)27(37)34-21-15-31-28(32-16-21)35-19-6-2-5-18(29)13-19/h2-16H,29H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)
AuxInfo	1/1/N:28,2,1,3,8,9,5,4,7,6,10,13,12,11,14,15,19,22,23,21,24,16,17,18,20,26,27,25,32,29,30,31,34,35,33,36,37/E:(15,16)(31,32)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;;s1;d2;s2;d6;;;s3;;;s4;s5d16;s11;s6d18;d7s16;s10d11;s8d12;d9s12;d14s15;;s17;s18;s19;d13s20;s14d25;d15s25;s22;s23s25;s21s26;s24s27;d26;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s28;s32;s32;s33;s34;s35;/rC:0,1.0089,0;-3.4345,-9.7882,0;3.4805,-.0073,0;2.6039,-.5053,0;;2.6093,-5.2603,0;.8707,1.5185,0;-4.2986,-10.2916,0;-3.4413,-8.783,0;2.6082,-4.2551,0;.8732,-4.257,0;-5.1763,-8.7948,0;3.4848,1.0014,0;-2.5949,-5.2696,0;-1.7213,-6.7687,0;1.7371,0,0;.8707,-.4993,0;.8743,-5.2622,0;1.7424,-5.7588,0;1.7414,1.0089,0;1.7402,-3.7484,0;-5.1694,-9.8,0;-4.3122,-8.2812,0;-1.7225,-5.7687,0;-3.4564,-6.7754,0;.8726,-2.2493,0;.0096,-5.7644,0;1.7434,-6.7588,0;2.6125,1.5125,0;-3.4661,-5.7704,0;-2.584,-7.2745,0;-6.0313,-10.3071,0;-4.319,-7.2812,0;1.7391,-2.7484,0;-.8577,-5.2666,0;.0071,-2.7502,0;.0121,-6.7644,0;-.4338,1.2576,0;-3.0001,-10.0359,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.0422,-5.5105,0;.8707,2.0185,0;-4.2952,-10.7915,0;-3.0093,-8.5313,0;3.0417,-4.006,0;.4392,-4.0087,0;-5.6117,-8.549,0;3.9191,1.2491,0;-2.5954,-4.7696,0;-1.2874,-7.017,0;1.2434,-6.7593,0;2.2434,-6.7582,0;1.744,-7.2588,0;-6.4664,-10.0607,0;-6.0272,-10.8071,0;-4.7537,-7.0342,0;2.1719,-2.4979,0;-.859,-4.7666,0;
Duplicates	CHEMBL5199776
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199776.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199776.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199776.sdf