CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189470_p7 (2531547)

Formula C₂₈H₂₉N₆O₃

MW 497.58

InChIKey KETNTKCUALKWED-SVASKOJCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.1259

PSA 110.79

MR 144.459

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.84703

PM7_Total_Energy_ev -5824.03154

PM7_Electronic_Energy_ev -56767.05365

PM7_Dipole_Debye 5.64892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.886

PM7_LUMO_Energy_ev -3.726

PM7_COSMO_Area_square_ang 477.64

PM7_COSMO_Volue_cubic_ang 604.26

PM7_Electron_Affinity_ev 3.726

PM7_Ionization_Energy_ev 10.886

PM7_Energy_Gap_ev 7.16

PM7_Global_Hardness_ev 3.58

PM7_Global_Softness_ev 0.27932960893854747

PM7_Chemical_Potential_ev -7.306

PM7_Electronigativity_ev 7.306

PM7_Back_Donation_Energy_ev -0.895

PM7_Electrophilicity_ev 7.454977094972067

OPENEYE_Name [3-phenyl-7-(3,4,5-trimethoxyanilino)-1~{H}-pyrazolo[3,4-c]pyridin-5-yl]methyl-(3-pyridylmethyl)ammonium

SMILES c1ccc(cc1)c2c3cc(nc(c3[nH]n2)Nc4cc(c(c(c4)OC)OC)OC)C[NH2+]Cc5cccnc5

Canonical_SMILES COc1cc(cc(c1OC)OC)Nc1nc(C[NH2+]Cc2cccnc2)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)/p+1/fC28H29N6O3/h30-31,34H/q+1

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)/p+1

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:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:3.6242,3.174,0;4.2954,2.4328,0;2.6454,2.969,0;-5.2049,1.9823,0;3.9848,1.4768,0;2.3347,2.013,0;-4.3352,1.4886,0;.868,.5079,0;.0035,-4.0032,0;-.8632,-2.5002,0;-5.2093,2.9875,0;-3.4743,2.9951,0;1.736,0,0;3.0029,1.262,0;-3.4699,1.9899,0;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;-2.6024,1.4924,0;-.8675,.4975,0;-4.344,3.499,0;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;-5.6364,1.7298,0;4.3204,1.1062,0;1.8453,1.9105,0;-4.333,.9886,0;.868,1.0079,0;.4367,-4.2529,0;-.8622,-2.0002,0;-5.6441,3.2344,0;-3.0416,3.2457,0;.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;-2.3537,1.9262,0;-2.8512,1.0587,0;-1.1162,.0637,0;-.6187,.9312,0;2.8483,-1.7939,0;1.3003,-2.7539,0;-1.4862,1.4287,0;-1.9837,.5612,0;

Duplicates CHEMBL5189470_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189470_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189470_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189470_p7.sdf

Formula	C₂₈H₂₉N₆O₃
MW	497.58
InChIKey	KETNTKCUALKWED-SVASKOJCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.1259
PSA	110.79
MR	144.459
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.84703
PM7_Total_Energy_ev	-5824.03154
PM7_Electronic_Energy_ev	-56767.05365
PM7_Dipole_Debye	5.64892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.886
PM7_LUMO_Energy_ev	-3.726
PM7_COSMO_Area_square_ang	477.64
PM7_COSMO_Volue_cubic_ang	604.26
PM7_Electron_Affinity_ev	3.726
PM7_Ionization_Energy_ev	10.886
PM7_Energy_Gap_ev	7.16
PM7_Global_Hardness_ev	3.58
PM7_Global_Softness_ev	0.27932960893854747
PM7_Chemical_Potential_ev	-7.306
PM7_Electronigativity_ev	7.306
PM7_Back_Donation_Energy_ev	-0.895
PM7_Electrophilicity_ev	7.454977094972067
OPENEYE_Name	[3-phenyl-7-(3,4,5-trimethoxyanilino)-1~{H}-pyrazolo[3,4-c]pyridin-5-yl]methyl-(3-pyridylmethyl)ammonium
SMILES	c1ccc(cc1)c2c3cc(nc(c3[nH]n2)Nc4cc(c(c(c4)OC)OC)OC)C[NH2+]Cc5cccnc5
Canonical_SMILES	COc1cc(cc(c1OC)OC)Nc1nc(C[NH2+]Cc2cccnc2)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)/p+1/fC28H29N6O3/h30-31,34H/q+1
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)/p+1
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:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:3.6242,3.174,0;4.2954,2.4328,0;2.6454,2.969,0;-5.2049,1.9823,0;3.9848,1.4768,0;2.3347,2.013,0;-4.3352,1.4886,0;.868,.5079,0;.0035,-4.0032,0;-.8632,-2.5002,0;-5.2093,2.9875,0;-3.4743,2.9951,0;1.736,0,0;3.0029,1.262,0;-3.4699,1.9899,0;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;-2.6024,1.4924,0;-.8675,.4975,0;-4.344,3.499,0;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;-5.6364,1.7298,0;4.3204,1.1062,0;1.8453,1.9105,0;-4.333,.9886,0;.868,1.0079,0;.4367,-4.2529,0;-.8622,-2.0002,0;-5.6441,3.2344,0;-3.0416,3.2457,0;.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;-2.3537,1.9262,0;-2.8512,1.0587,0;-1.1162,.0637,0;-.6187,.9312,0;2.8483,-1.7939,0;1.3003,-2.7539,0;-1.4862,1.4287,0;-1.9837,.5612,0;
Duplicates	CHEMBL5189470_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189470_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189470_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189470_p7.sdf