CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185003_p0 (2526757)

Formula C₂₉H₂₉N₅O₃

MW 495.58

InChIKey JKSSZSSHEYBEPE-SHHOZWNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 6.148

PSA 93.32

MR 145.406

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.41022

PM7_Total_Energy_ev -5766.75823

PM7_Electronic_Energy_ev -54747.37877

PM7_Dipole_Debye 1.48562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.223

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 502.99

PM7_COSMO_Volue_cubic_ang 598.26

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 8.223

PM7_Energy_Gap_ev 7.356

PM7_Global_Hardness_ev 3.678

PM7_Global_Softness_ev 0.27188689505165853

PM7_Chemical_Potential_ev -4.545

PM7_Electronigativity_ev 4.545

PM7_Back_Donation_Energy_ev -0.9195

PM7_Electrophilicity_ev 2.808187194127243

OPENEYE_Name 5-[(benzylamino)methyl]-3-phenyl-~{N}-(3,4,5-trimethoxyphenyl)-1~{H}-pyrazolo[3,4-c]pyridin-7-amine

SMILES c1ccc(cc1)c2c3cc(nc(c3[nH]n2)Nc4cc(c(c(c4)OC)OC)OC)CNCc5ccccc5

Canonical_SMILES COc1cc(cc(c1OC)OC)Nc1nc(CNCc2ccccc2)cc2c1[nH]nc2c1ccccc1

InChI 1/C29H29N5O3/c1-35-24-15-21(16-25(36-2)28(24)37-3)31-29-27-23(26(33-34-27)20-12-8-5-9-13-20)14-22(32-29)18-30-17-19-10-6-4-7-11-19/h4-16,30H,17-18H2,1-3H3,(H,31,32)(H,33,34)/f/h31,34H

InChI_3D 1S/C29H29N5O3/c1-35-24-15-21(16-25(36-2)28(24)37-3)31-29-27-23(26(33-34-27)20-12-8-5-9-13-20)14-22(32-29)18-30-17-19-10-6-4-7-11-19/h4-16,30H,17-18H2,1-3H3,(H,31,32)(H,33,34)

AuxInfo 1/1/N:25,26,27,2,1,5,6,3,4,9,10,7,8,11,12,13,28,29,16,15,18,23,14,19,20,22,17,21,24,34,33,31,30,32,35,36,37/E:(1,2)(6,7)(8,9)(10,11)(12,13)(15,16)(24,25)(35,36)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d11;d7s8;d9s10;s14;d12s13;s12;d13;d19s20;s14s15;s11;d17;;;;s16;s23;d22;d23s24;s17s30;s18s24;s28s29;s19s25;s20s26;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s32;s33;s34;/rC:3.6242,3.174,0;-1.7466,5.0053,0;4.2954,2.4328,0;2.6454,2.969,0;-.8777,4.5104,0;-2.6127,4.5053,0;3.9848,1.4768,0;2.3347,2.013,0;-.8748,3.5052,0;-2.6097,3.5001,0;.868,.5079,0;.0035,-4.0032,0;-.8632,-2.5002,0;1.736,0,0;3.0029,1.262,0;-1.7408,2.9949,0;1.736,-1.0071,0;.0011,-3.0032,0;-.8673,-4.5053,0;-1.734,-3.0023,0;-1.7405,-4.0074,0;2.6938,.311,0;;.868,-1.5037,0;.0023,-6.0033,0;-3.466,-2.9962,0;-2.6074,-5.5069,0;-1.7379,1.995,0;-.8675,.4975,0;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;.8674,-2.5037,0;-1.735,.995,0;-.865,-5.5053,0;-2.5983,-2.4993,0;-2.6068,-4.5069,0;3.7787,3.6495,0;-1.7481,5.5053,0;4.7844,2.5374,0;2.3114,3.3411,0;-.4458,4.7623,0;-3.0461,4.7547,0;4.3204,1.1062,0;1.8453,1.9105,0;-.4403,3.2577,0;-3.0428,3.2501,0;.868,1.0079,0;.4367,-4.2529,0;-.8622,-2.0002,0;.2512,-5.5697,0;-.2467,-6.4369,0;.4359,-6.2522,0;-3.7145,-2.5623,0;-3.8999,-3.2447,0;-3.2176,-3.4301,0;-2.1074,-5.5072,0;-3.1074,-5.5067,0;-2.6076,-6.0069,0;-1.2379,1.9964,0;-2.2379,1.9935,0;-1.1162,.0637,0;-.6187,.9312,0;2.8483,-1.7939,0;1.3003,-2.7539,0;-2.1672,.7437,0;

Duplicates CHEMBL5185003_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185003_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185003_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185003_p0.sdf

Formula	C₂₉H₂₉N₅O₃
MW	495.58
InChIKey	JKSSZSSHEYBEPE-SHHOZWNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	6.148
PSA	93.32
MR	145.406
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.41022
PM7_Total_Energy_ev	-5766.75823
PM7_Electronic_Energy_ev	-54747.37877
PM7_Dipole_Debye	1.48562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.223
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	502.99
PM7_COSMO_Volue_cubic_ang	598.26
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	8.223
PM7_Energy_Gap_ev	7.356
PM7_Global_Hardness_ev	3.678
PM7_Global_Softness_ev	0.27188689505165853
PM7_Chemical_Potential_ev	-4.545
PM7_Electronigativity_ev	4.545
PM7_Back_Donation_Energy_ev	-0.9195
PM7_Electrophilicity_ev	2.808187194127243
OPENEYE_Name	5-[(benzylamino)methyl]-3-phenyl-~{N}-(3,4,5-trimethoxyphenyl)-1~{H}-pyrazolo[3,4-c]pyridin-7-amine
SMILES	c1ccc(cc1)c2c3cc(nc(c3[nH]n2)Nc4cc(c(c(c4)OC)OC)OC)CNCc5ccccc5
Canonical_SMILES	COc1cc(cc(c1OC)OC)Nc1nc(CNCc2ccccc2)cc2c1[nH]nc2c1ccccc1
InChI	1/C29H29N5O3/c1-35-24-15-21(16-25(36-2)28(24)37-3)31-29-27-23(26(33-34-27)20-12-8-5-9-13-20)14-22(32-29)18-30-17-19-10-6-4-7-11-19/h4-16,30H,17-18H2,1-3H3,(H,31,32)(H,33,34)/f/h31,34H
InChI_3D	1S/C29H29N5O3/c1-35-24-15-21(16-25(36-2)28(24)37-3)31-29-27-23(26(33-34-27)20-12-8-5-9-13-20)14-22(32-29)18-30-17-19-10-6-4-7-11-19/h4-16,30H,17-18H2,1-3H3,(H,31,32)(H,33,34)
AuxInfo	1/1/N:25,26,27,2,1,5,6,3,4,9,10,7,8,11,12,13,28,29,16,15,18,23,14,19,20,22,17,21,24,34,33,31,30,32,35,36,37/E:(1,2)(6,7)(8,9)(10,11)(12,13)(15,16)(24,25)(35,36)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d11;d7s8;d9s10;s14;d12s13;s12;d13;d19s20;s14s15;s11;d17;;;;s16;s23;d22;d23s24;s17s30;s18s24;s28s29;s19s25;s20s26;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s32;s33;s34;/rC:3.6242,3.174,0;-1.7466,5.0053,0;4.2954,2.4328,0;2.6454,2.969,0;-.8777,4.5104,0;-2.6127,4.5053,0;3.9848,1.4768,0;2.3347,2.013,0;-.8748,3.5052,0;-2.6097,3.5001,0;.868,.5079,0;.0035,-4.0032,0;-.8632,-2.5002,0;1.736,0,0;3.0029,1.262,0;-1.7408,2.9949,0;1.736,-1.0071,0;.0011,-3.0032,0;-.8673,-4.5053,0;-1.734,-3.0023,0;-1.7405,-4.0074,0;2.6938,.311,0;;.868,-1.5037,0;.0023,-6.0033,0;-3.466,-2.9962,0;-2.6074,-5.5069,0;-1.7379,1.995,0;-.8675,.4975,0;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;.8674,-2.5037,0;-1.735,.995,0;-.865,-5.5053,0;-2.5983,-2.4993,0;-2.6068,-4.5069,0;3.7787,3.6495,0;-1.7481,5.5053,0;4.7844,2.5374,0;2.3114,3.3411,0;-.4458,4.7623,0;-3.0461,4.7547,0;4.3204,1.1062,0;1.8453,1.9105,0;-.4403,3.2577,0;-3.0428,3.2501,0;.868,1.0079,0;.4367,-4.2529,0;-.8622,-2.0002,0;.2512,-5.5697,0;-.2467,-6.4369,0;.4359,-6.2522,0;-3.7145,-2.5623,0;-3.8999,-3.2447,0;-3.2176,-3.4301,0;-2.1074,-5.5072,0;-3.1074,-5.5067,0;-2.6076,-6.0069,0;-1.2379,1.9964,0;-2.2379,1.9935,0;-1.1162,.0637,0;-.6187,.9312,0;2.8483,-1.7939,0;1.3003,-2.7539,0;-2.1672,.7437,0;
Duplicates	CHEMBL5185003_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185003_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185003_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185003_p0.sdf