CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189322 (2531386)

Formula C₂₉H₂₄N₆O₃

MW 504.55

InChIKey KHTYLSIHFRAWQO-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.28

logP 6.6756

PSA 135.17

MR 147.077

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.37041

PM7_Total_Energy_ev -5887.64268

PM7_Electronic_Energy_ev -50492.08402

PM7_Dipole_Debye 5.25857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.191

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 527.13

PM7_COSMO_Volue_cubic_ang 578.78

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.191

PM7_Energy_Gap_ev 7.288

PM7_Global_Hardness_ev 3.644

PM7_Global_Softness_ev 0.27442371020856204

PM7_Chemical_Potential_ev -4.547

PM7_Electronigativity_ev 4.547

PM7_Back_Donation_Energy_ev -0.911

PM7_Electrophilicity_ev 2.836883781558727

OPENEYE_Name ~{N}-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(2-furyl)benzoyl]amino]-2-methyl-benzamide

SMILES c1cc(cc(c1)C(=O)Nc2ccc(c(c2)C(=O)Nc3cnc(nc3)Nc4cccc(c4)N)C)c5ccco5

Canonical_SMILES Nc1cccc(c1)Nc1ncc(cn1)NC(=O)c1cc(ccc1C)NC(=O)c1cccc(c1)c1ccco1

InChI 1/C29H24N6O3/c1-18-10-11-23(33-27(36)20-6-2-5-19(13-20)26-9-4-12-38-26)15-25(18)28(37)34-24-16-31-29(32-17-24)35-22-8-3-7-21(30)14-22/h2-17H,30H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)/f/h33-35H

InChI_3D 1S/C29H24N6O3/c1-18-10-11-23(33-27(36)20-6-2-5-19(13-20)26-9-4-12-38-26)15-25(18)28(37)34-24-16-31-29(32-17-24)35-22-8-3-7-21(30)14-22/h2-17H,30H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)

AuxInfo 1/1/N:29,1,2,3,4,5,7,8,10,6,9,16,11,13,12,14,15,20,17,18,22,23,21,24,19,25,27,28,26,32,30,31,34,35,33,36,37,38/E:(16,17)(31,32)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;;d2;s2;d6;s3;;;;;;d3;s4d11;d5s11;s12;s6d19;s9d12;s7d13;d8s13;d14s15;d10s17;;s18;s19;s20;s14d26;d15s26;s22;s23s26;s21s27;s24s28;d27;d28;s16s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s29;s29;s32;s32;s33;s34;s35;/rC:-6.9535,-.0043,0;3.477,4.013,0;-9.7654,-3.2176,0;-7.8166,-.5093,0;-6.0815,-.5044,0;-2.5925,-3.5074,0;2.611,4.513,0;3.4741,3.0078,0;-3.4645,-3.0073,0;-8.7864,-3.0066,0;-6.9448,-2.0094,0;-2.6012,-1.5023,0;1.7391,3.0128,0;0,1.0051,0;.8674,-.4976,0;-10.2655,-2.3517,0;-7.8167,-1.5093,0;-6.0727,-1.5095,0;-1.7293,-2.0024,0;-1.7294,-3.0024,0;-3.4733,-2.0022,0;1.742,4.018,0;2.6052,2.5026,0;;-8.682,-2.0105,0;1.7348,1.0051,0;-5.2053,-2.0071,0;-.864,-1.5012,0;-.8619,-3.5,0;.8674,1.5126,0;1.7348,0,0;.8782,4.5217,0;2.6023,1.5026,0;-4.3407,-1.5046,0;-.8653,-.5012,0;-5.2025,-3.0071,0;.0028,-2,0;-9.6007,-1.6041,0;-6.9556,.4957,0;3.9104,4.2624,0;-9.9681,-3.6746,0;-8.2504,-.2605,0;-5.65,-.2519,0;-2.5904,-4.0074,0;2.6124,5.013,0;3.9071,2.7578,0;-3.896,-3.2598,0;-8.4143,-3.3406,0;-6.9448,-2.5094,0;-2.6012,-1.0023,0;1.3047,2.7653,0;-.4337,1.2538,0;.8674,-.9976,0;-10.7629,-2.301,0;-.6131,-3.0662,0;-1.1107,-3.9337,0;-.4282,-3.7487,0;.4441,4.2736,0;.8804,5.0217,0;3.0346,1.2513,0;-4.3421,-1.0046,0;-1.2987,-.2518,0;

Duplicates CHEMBL5189322

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189322.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189322.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189322.sdf

Formula	C₂₉H₂₄N₆O₃
MW	504.55
InChIKey	KHTYLSIHFRAWQO-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.28
logP	6.6756
PSA	135.17
MR	147.077
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.37041
PM7_Total_Energy_ev	-5887.64268
PM7_Electronic_Energy_ev	-50492.08402
PM7_Dipole_Debye	5.25857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.191
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	527.13
PM7_COSMO_Volue_cubic_ang	578.78
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.191
PM7_Energy_Gap_ev	7.288
PM7_Global_Hardness_ev	3.644
PM7_Global_Softness_ev	0.27442371020856204
PM7_Chemical_Potential_ev	-4.547
PM7_Electronigativity_ev	4.547
PM7_Back_Donation_Energy_ev	-0.911
PM7_Electrophilicity_ev	2.836883781558727
OPENEYE_Name	~{N}-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(2-furyl)benzoyl]amino]-2-methyl-benzamide
SMILES	c1cc(cc(c1)C(=O)Nc2ccc(c(c2)C(=O)Nc3cnc(nc3)Nc4cccc(c4)N)C)c5ccco5
Canonical_SMILES	Nc1cccc(c1)Nc1ncc(cn1)NC(=O)c1cc(ccc1C)NC(=O)c1cccc(c1)c1ccco1
InChI	1/C29H24N6O3/c1-18-10-11-23(33-27(36)20-6-2-5-19(13-20)26-9-4-12-38-26)15-25(18)28(37)34-24-16-31-29(32-17-24)35-22-8-3-7-21(30)14-22/h2-17H,30H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)/f/h33-35H
InChI_3D	1S/C29H24N6O3/c1-18-10-11-23(33-27(36)20-6-2-5-19(13-20)26-9-4-12-38-26)15-25(18)28(37)34-24-16-31-29(32-17-24)35-22-8-3-7-21(30)14-22/h2-17H,30H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)
AuxInfo	1/1/N:29,1,2,3,4,5,7,8,10,6,9,16,11,13,12,14,15,20,17,18,22,23,21,24,19,25,27,28,26,32,30,31,34,35,33,36,37,38/E:(16,17)(31,32)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;;d2;s2;d6;s3;;;;;;d3;s4d11;d5s11;s12;s6d19;s9d12;s7d13;d8s13;d14s15;d10s17;;s18;s19;s20;s14d26;d15s26;s22;s23s26;s21s27;s24s28;d27;d28;s16s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s29;s29;s32;s32;s33;s34;s35;/rC:-6.9535,-.0043,0;3.477,4.013,0;-9.7654,-3.2176,0;-7.8166,-.5093,0;-6.0815,-.5044,0;-2.5925,-3.5074,0;2.611,4.513,0;3.4741,3.0078,0;-3.4645,-3.0073,0;-8.7864,-3.0066,0;-6.9448,-2.0094,0;-2.6012,-1.5023,0;1.7391,3.0128,0;0,1.0051,0;.8674,-.4976,0;-10.2655,-2.3517,0;-7.8167,-1.5093,0;-6.0727,-1.5095,0;-1.7293,-2.0024,0;-1.7294,-3.0024,0;-3.4733,-2.0022,0;1.742,4.018,0;2.6052,2.5026,0;;-8.682,-2.0105,0;1.7348,1.0051,0;-5.2053,-2.0071,0;-.864,-1.5012,0;-.8619,-3.5,0;.8674,1.5126,0;1.7348,0,0;.8782,4.5217,0;2.6023,1.5026,0;-4.3407,-1.5046,0;-.8653,-.5012,0;-5.2025,-3.0071,0;.0028,-2,0;-9.6007,-1.6041,0;-6.9556,.4957,0;3.9104,4.2624,0;-9.9681,-3.6746,0;-8.2504,-.2605,0;-5.65,-.2519,0;-2.5904,-4.0074,0;2.6124,5.013,0;3.9071,2.7578,0;-3.896,-3.2598,0;-8.4143,-3.3406,0;-6.9448,-2.5094,0;-2.6012,-1.0023,0;1.3047,2.7653,0;-.4337,1.2538,0;.8674,-.9976,0;-10.7629,-2.301,0;-.6131,-3.0662,0;-1.1107,-3.9337,0;-.4282,-3.7487,0;.4441,4.2736,0;.8804,5.0217,0;3.0346,1.2513,0;-4.3421,-1.0046,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5189322
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189322.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189322.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189322.sdf