CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188422 (2530397)

Formula C₂₉H₂₄N₆O₃

MW 504.55

InChIKey FOKYFSPHYRIEJZ-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 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.69

logP 6.2744

PSA 142.26

MR 148.904

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.35947

PM7_Total_Energy_ev -5888.55505

PM7_Electronic_Energy_ev -49970.3479

PM7_Dipole_Debye 5.05275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.189

PM7_LUMO_Energy_ev -1.28

PM7_COSMO_Area_square_ang 521.66

PM7_COSMO_Volue_cubic_ang 577.38

PM7_Electron_Affinity_ev 1.28

PM7_Ionization_Energy_ev 8.189

PM7_Energy_Gap_ev 6.909

PM7_Global_Hardness_ev 3.4545

PM7_Global_Softness_ev 0.28947749312490956

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -0.863625

PM7_Electrophilicity_ev 3.2443899623679258

OPENEYE_Name ~{N}-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methyl-phenyl]-6-hydroxy-naphthalene-2-carboxamide

SMILES c1cc(cc(c1)Nc2ncc(cn2)NC(=O)c3cc(ccc3C)NC(=O)c4ccc5cc(ccc5c4)O)N

Canonical_SMILES Oc1ccc2c(c1)ccc(c2)C(=O)Nc1ccc(c(c1)C(=O)Nc1cnc(nc1)Nc1cccc(c1)N)C

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

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

AuxInfo 1/1/N:29,1,6,7,5,2,4,3,8,9,10,11,13,12,14,15,20,16,17,18,22,23,21,24,25,19,27,28,26,32,30,31,34,35,33,38,36,37/E:(15,16)(31,32)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;d1;s1;d5;d3;;;;;;;s3s10;s2s11d16;s4d10;s12;s5d19;s8d12;s6d13;d7s13;d14s15;s9d11;;s18;s19;s20;s14d26;d15s26;s22;s23s26;s21s27;s24s28;d27;d28;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s29;s32;s32;s33;s34;s35;s38;/rC:3.477,4.013,0;-7.8174,-1.5171,0;-6.9461,.9936,0;-6.943,-2.0136,0;-2.5925,-3.5074,0;2.611,4.513,0;3.4741,3.0078,0;-3.4645,-3.0073,0;-7.8163,1.4962,0;-6.077,-.509,0;-8.6852,-.0167,0;-2.6012,-1.5023,0;1.7391,3.0128,0;0,1.0051,0;.8674,-.4976,0;-6.9434,-.0064,0;-7.813,-.5116,0;-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;;-8.6859,.991,0;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;-9.5528,1.4895,0;3.9104,4.2624,0;-8.2501,-1.7677,0;-6.5134,1.2442,0;-6.9408,-2.5136,0;-2.5904,-4.0074,0;2.6124,5.013,0;3.9071,2.7578,0;-3.896,-3.2598,0;-7.8169,1.9962,0;-5.6442,-.2585,0;-9.1172,-.2685,0;-2.6012,-1.0023,0;1.3047,2.7653,0;-.4337,1.2538,0;.8674,-.9976,0;-.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;-9.9853,1.2388,0;

Duplicates CHEMBL5188422

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188422.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188422.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188422.sdf

Formula	C₂₉H₂₄N₆O₃
MW	504.55
InChIKey	FOKYFSPHYRIEJZ-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	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.69
logP	6.2744
PSA	142.26
MR	148.904
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.35947
PM7_Total_Energy_ev	-5888.55505
PM7_Electronic_Energy_ev	-49970.3479
PM7_Dipole_Debye	5.05275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.189
PM7_LUMO_Energy_ev	-1.28
PM7_COSMO_Area_square_ang	521.66
PM7_COSMO_Volue_cubic_ang	577.38
PM7_Electron_Affinity_ev	1.28
PM7_Ionization_Energy_ev	8.189
PM7_Energy_Gap_ev	6.909
PM7_Global_Hardness_ev	3.4545
PM7_Global_Softness_ev	0.28947749312490956
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-0.863625
PM7_Electrophilicity_ev	3.2443899623679258
OPENEYE_Name	~{N}-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methyl-phenyl]-6-hydroxy-naphthalene-2-carboxamide
SMILES	c1cc(cc(c1)Nc2ncc(cn2)NC(=O)c3cc(ccc3C)NC(=O)c4ccc5cc(ccc5c4)O)N
Canonical_SMILES	Oc1ccc2c(c1)ccc(c2)C(=O)Nc1ccc(c(c1)C(=O)Nc1cnc(nc1)Nc1cccc(c1)N)C
InChI	1/C29H24N6O3/c1-17-5-9-23(33-27(37)20-7-6-19-12-25(36)10-8-18(19)11-20)14-26(17)28(38)34-24-15-31-29(32-16-24)35-22-4-2-3-21(30)13-22/h2-16,36H,30H2,1H3,(H,33,37)(H,34,38)(H,31,32,35)/f/h33-35H
InChI_3D	1S/C29H24N6O3/c1-17-5-9-23(33-27(37)20-7-6-19-12-25(36)10-8-18(19)11-20)14-26(17)28(38)34-24-15-31-29(32-16-24)35-22-4-2-3-21(30)13-22/h2-16,36H,30H2,1H3,(H,33,37)(H,34,38)(H,31,32,35)
AuxInfo	1/1/N:29,1,6,7,5,2,4,3,8,9,10,11,13,12,14,15,20,16,17,18,22,23,21,24,25,19,27,28,26,32,30,31,34,35,33,38,36,37/E:(15,16)(31,32)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;d1;s1;d5;d3;;;;;;;s3s10;s2s11d16;s4d10;s12;s5d19;s8d12;s6d13;d7s13;d14s15;s9d11;;s18;s19;s20;s14d26;d15s26;s22;s23s26;s21s27;s24s28;d27;d28;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s29;s32;s32;s33;s34;s35;s38;/rC:3.477,4.013,0;-7.8174,-1.5171,0;-6.9461,.9936,0;-6.943,-2.0136,0;-2.5925,-3.5074,0;2.611,4.513,0;3.4741,3.0078,0;-3.4645,-3.0073,0;-7.8163,1.4962,0;-6.077,-.509,0;-8.6852,-.0167,0;-2.6012,-1.5023,0;1.7391,3.0128,0;0,1.0051,0;.8674,-.4976,0;-6.9434,-.0064,0;-7.813,-.5116,0;-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;;-8.6859,.991,0;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;-9.5528,1.4895,0;3.9104,4.2624,0;-8.2501,-1.7677,0;-6.5134,1.2442,0;-6.9408,-2.5136,0;-2.5904,-4.0074,0;2.6124,5.013,0;3.9071,2.7578,0;-3.896,-3.2598,0;-7.8169,1.9962,0;-5.6442,-.2585,0;-9.1172,-.2685,0;-2.6012,-1.0023,0;1.3047,2.7653,0;-.4337,1.2538,0;.8674,-.9976,0;-.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;-9.9853,1.2388,0;
Duplicates	CHEMBL5188422
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188422.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188422.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188422.sdf