CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189470_p0 (2531546)

Formula C₂₈H₂₈N₆O₃

MW 496.57

InChIKey KETNTKCUALKWED-SHHOZWNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 5.543

PSA 106.21

MR 143.201

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.93329

PM7_Total_Energy_ev -5816.47167

PM7_Electronic_Energy_ev -55595.89881

PM7_Dipole_Debye 3.63819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.292

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 486.6

PM7_COSMO_Volue_cubic_ang 597.7

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 8.292

PM7_Energy_Gap_ev 7.37

PM7_Global_Hardness_ev 3.685

PM7_Global_Softness_ev 0.27137042062415195

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -0.92125

PM7_Electrophilicity_ev 2.8798438263229307

OPENEYE_Name 3-phenyl-5-[(3-pyridylmethylamino)methyl]-~{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)CNCc5cccnc5

Canonical_SMILES COc1cc(cc(c1OC)OC)Nc1nc(CNCc2cccnc2)cc2c1[nH]nc2c1ccccc1

InChI 1/C28H28N6O3/c1-35-23-13-20(14-24(36-2)27(23)37-3)31-28-26-22(25(33-34-26)19-9-5-4-6-10-19)12-21(32-28)17-30-16-18-8-7-11-29-15-18/h4-15,30H,16-17H2,1-3H3,(H,31,32)(H,33,34)/f/h31,34H

InChI_3D 1S/C28H28N6O3/c1-35-23-13-20(14-24(36-2)27(23)37-3)31-28-26-22(25(33-34-26)19-9-5-4-6-10-19)12-21(32-28)17-30-16-18-8-7-11-29-15-18/h4-15,30H,16-17H2,1-3H3,(H,31,32)(H,33,34)

AuxInfo 1/1/N:24,25,26,1,2,3,4,7,5,6,11,8,9,10,12,27,28,15,14,17,22,13,18,19,21,16,20,23,29,34,33,31,30,32,35,36,37/E:(1,2)(5,6)(9,10)(13,14)(23,24)(35,36)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s4;;d8;d5s6;s7d12;s13;d9s10;s9;d10;d18s19;s13s14;s8;d16;;;;s15;s22;d11s12;d21;d22s23;s16s30;s17s23;s27s28;s18s24;s19s25;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s32;s33;s34;/rC:3.6242,3.174,0;4.2954,2.4328,0;2.6454,2.969,0;-2.6148,4.4937,0;3.9848,1.4768,0;2.3347,2.013,0;-2.6076,3.4937,0;.868,.5079,0;.0035,-4.0032,0;-.8632,-2.5002,0;-1.7465,5.0001,0;-.8724,3.5013,0;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;-.8709,4.5065,0;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;4.7844,2.5374,0;2.3114,3.3411,0;-3.0493,4.7412,0;4.3204,1.1062,0;1.8453,1.9105,0;-3.0395,3.2418,0;.868,1.0079,0;.4367,-4.2529,0;-.8622,-2.0002,0;-1.7501,5.5001,0;-.4391,3.2519,0;.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 CHEMBL5189470_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189470_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189470_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189470_p0.sdf

Formula	C₂₈H₂₈N₆O₃
MW	496.57
InChIKey	KETNTKCUALKWED-SHHOZWNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	5.543
PSA	106.21
MR	143.201
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.93329
PM7_Total_Energy_ev	-5816.47167
PM7_Electronic_Energy_ev	-55595.89881
PM7_Dipole_Debye	3.63819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.292
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	486.6
PM7_COSMO_Volue_cubic_ang	597.7
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	8.292
PM7_Energy_Gap_ev	7.37
PM7_Global_Hardness_ev	3.685
PM7_Global_Softness_ev	0.27137042062415195
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-0.92125
PM7_Electrophilicity_ev	2.8798438263229307
OPENEYE_Name	3-phenyl-5-[(3-pyridylmethylamino)methyl]-~{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)CNCc5cccnc5
Canonical_SMILES	COc1cc(cc(c1OC)OC)Nc1nc(CNCc2cccnc2)cc2c1[nH]nc2c1ccccc1
InChI	1/C28H28N6O3/c1-35-23-13-20(14-24(36-2)27(23)37-3)31-28-26-22(25(33-34-26)19-9-5-4-6-10-19)12-21(32-28)17-30-16-18-8-7-11-29-15-18/h4-15,30H,16-17H2,1-3H3,(H,31,32)(H,33,34)/f/h31,34H
InChI_3D	1S/C28H28N6O3/c1-35-23-13-20(14-24(36-2)27(23)37-3)31-28-26-22(25(33-34-26)19-9-5-4-6-10-19)12-21(32-28)17-30-16-18-8-7-11-29-15-18/h4-15,30H,16-17H2,1-3H3,(H,31,32)(H,33,34)
AuxInfo	1/1/N:24,25,26,1,2,3,4,7,5,6,11,8,9,10,12,27,28,15,14,17,22,13,18,19,21,16,20,23,29,34,33,31,30,32,35,36,37/E:(1,2)(5,6)(9,10)(13,14)(23,24)(35,36)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s4;;d8;d5s6;s7d12;s13;d9s10;s9;d10;d18s19;s13s14;s8;d16;;;;s15;s22;d11s12;d21;d22s23;s16s30;s17s23;s27s28;s18s24;s19s25;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s32;s33;s34;/rC:3.6242,3.174,0;4.2954,2.4328,0;2.6454,2.969,0;-2.6148,4.4937,0;3.9848,1.4768,0;2.3347,2.013,0;-2.6076,3.4937,0;.868,.5079,0;.0035,-4.0032,0;-.8632,-2.5002,0;-1.7465,5.0001,0;-.8724,3.5013,0;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;-.8709,4.5065,0;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;4.7844,2.5374,0;2.3114,3.3411,0;-3.0493,4.7412,0;4.3204,1.1062,0;1.8453,1.9105,0;-3.0395,3.2418,0;.868,1.0079,0;.4367,-4.2529,0;-.8622,-2.0002,0;-1.7501,5.5001,0;-.4391,3.2519,0;.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	CHEMBL5189470_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189470_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189470_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189470_p0.sdf