CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185698_p0 (2527493)

Formula C₂₅H₂₅FN₆O₂

MW 460.51

InChIKey CYGUDLQPXJIGIR-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.8526

PSA 86.38

MR 136.249

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.8416

PM7_Total_Energy_ev -5578.80725

PM7_Electronic_Energy_ev -46777.3811

PM7_Dipole_Debye 3.65133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.731

PM7_LUMO_Energy_ev -1.162

PM7_COSMO_Area_square_ang 468.28

PM7_COSMO_Volue_cubic_ang 536.94

PM7_Electron_Affinity_ev 1.162

PM7_Ionization_Energy_ev 7.731

PM7_Energy_Gap_ev 6.569

PM7_Global_Hardness_ev 3.2845

PM7_Global_Softness_ev 0.3044603440401888

PM7_Chemical_Potential_ev -4.4465

PM7_Electronigativity_ev 4.4465

PM7_Back_Donation_Energy_ev -0.821125

PM7_Electrophilicity_ev 3.0097978763891002

OPENEYE_Name 5-(2-fluoro-6-methoxy-phenyl)-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrazolo[3,4-c]pyridine-3-carboxamide

SMILES c1cc(c(c(c1)F)c2cc3c(cn2)[nH]nc3C(=O)Nc4ccc(cc4)N5CCN(CC5)C)OC

Canonical_SMILES COc1cccc(c1c1ncc2c(c1)c(n[nH]2)C(=O)Nc1ccc(cc1)N1CCN(CC1)C)F

InChI 1/C25H25FN6O2/c1-31-10-12-32(13-11-31)17-8-6-16(7-9-17)28-25(33)24-18-14-20(27-15-21(18)29-30-24)23-19(26)4-3-5-22(23)34-2/h3-9,14-15H,10-13H2,1-2H3,(H,28,33)(H,29,30)/f/h28-29H

InChI_3D 1S/C25H25FN6O2/c1-31-10-12-32(13-11-31)17-8-6-16(7-9-17)28-25(33)24-18-14-20(27-15-21(18)29-30-24)23-19(26)4-3-5-22(23)34-2/h3-9,14-15H,10-13H2,1-2H3,(H,28,33)(H,29,30)

AuxInfo 1/1/N:24,25,1,7,6,4,5,2,3,22,23,20,21,8,9,14,13,10,16,17,12,15,11,18,19,34,26,31,28,27,30,29,32,33/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d8;;d9s10;s2d3;s4d5;s6d11;d7s11;s8s11;s10;s18;;;s20;s21;;;s9d17;d18;s12s27;s13s20s21;s22s23s24;s14s19;d19;s15s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s28;s31;/rC:-2.6024,1.5027,0;3.9326,4.1279,0;5.5826,3.5917,0;3.6219,3.1719,0;5.272,2.6357,0;-1.7349,2.0002,0;-2.6025,.4975,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;-.8675,.4975,0;1.736,-1.0071,0;4.9114,4.333,0;4.2901,2.421,0;-.8674,1.5027,0;-1.735,-.0102,0;;2.6938,.311,0;3.0029,1.262,0;6.1991,5.4892,0;4.5493,6.0253,0;6.5098,6.4451,0;4.8599,6.9812,0;6.1507,8.1468,0;-.0035,3.0039,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,-1.3184,0;5.2204,5.284,0;5.8417,7.1958,0;3.981,1.4699,0;2.3337,2.0052,0;-.0021,2.0039,0;-1.735,-1.0102,0;-3.0351,1.7534,0;3.5986,4.5,0;6.0716,3.6964,0;3.1325,3.0694,0;5.6076,2.2651,0;-1.7349,2.5002,0;-3.0362,.2488,0;.868,1.0079,0;.8677,-2.0037,0;6.2157,4.9894,0;6.6942,5.4191,0;4.1076,6.2597,0;4.2421,5.6307,0;6.9508,6.2095,0;6.8191,6.8379,0;4.8405,7.4808,0;4.3646,7.0499,0;6.6262,7.9923,0;5.6752,8.3014,0;6.3052,8.6224,0;.4965,3.0046,0;-.5035,3.0032,0;-.0042,3.5039,0;2.8483,-1.7939,0;4.3156,1.0983,0;

Duplicates CHEMBL5185698_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185698_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185698_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185698_p0.sdf

Formula	C₂₅H₂₅FN₆O₂
MW	460.51
InChIKey	CYGUDLQPXJIGIR-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.8526
PSA	86.38
MR	136.249
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.8416
PM7_Total_Energy_ev	-5578.80725
PM7_Electronic_Energy_ev	-46777.3811
PM7_Dipole_Debye	3.65133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.731
PM7_LUMO_Energy_ev	-1.162
PM7_COSMO_Area_square_ang	468.28
PM7_COSMO_Volue_cubic_ang	536.94
PM7_Electron_Affinity_ev	1.162
PM7_Ionization_Energy_ev	7.731
PM7_Energy_Gap_ev	6.569
PM7_Global_Hardness_ev	3.2845
PM7_Global_Softness_ev	0.3044603440401888
PM7_Chemical_Potential_ev	-4.4465
PM7_Electronigativity_ev	4.4465
PM7_Back_Donation_Energy_ev	-0.821125
PM7_Electrophilicity_ev	3.0097978763891002
OPENEYE_Name	5-(2-fluoro-6-methoxy-phenyl)-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrazolo[3,4-c]pyridine-3-carboxamide
SMILES	c1cc(c(c(c1)F)c2cc3c(cn2)[nH]nc3C(=O)Nc4ccc(cc4)N5CCN(CC5)C)OC
Canonical_SMILES	COc1cccc(c1c1ncc2c(c1)c(n[nH]2)C(=O)Nc1ccc(cc1)N1CCN(CC1)C)F
InChI	1/C25H25FN6O2/c1-31-10-12-32(13-11-31)17-8-6-16(7-9-17)28-25(33)24-18-14-20(27-15-21(18)29-30-24)23-19(26)4-3-5-22(23)34-2/h3-9,14-15H,10-13H2,1-2H3,(H,28,33)(H,29,30)/f/h28-29H
InChI_3D	1S/C25H25FN6O2/c1-31-10-12-32(13-11-31)17-8-6-16(7-9-17)28-25(33)24-18-14-20(27-15-21(18)29-30-24)23-19(26)4-3-5-22(23)34-2/h3-9,14-15H,10-13H2,1-2H3,(H,28,33)(H,29,30)
AuxInfo	1/1/N:24,25,1,7,6,4,5,2,3,22,23,20,21,8,9,14,13,10,16,17,12,15,11,18,19,34,26,31,28,27,30,29,32,33/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d8;;d9s10;s2d3;s4d5;s6d11;d7s11;s8s11;s10;s18;;;s20;s21;;;s9d17;d18;s12s27;s13s20s21;s22s23s24;s14s19;d19;s15s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s28;s31;/rC:-2.6024,1.5027,0;3.9326,4.1279,0;5.5826,3.5917,0;3.6219,3.1719,0;5.272,2.6357,0;-1.7349,2.0002,0;-2.6025,.4975,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;-.8675,.4975,0;1.736,-1.0071,0;4.9114,4.333,0;4.2901,2.421,0;-.8674,1.5027,0;-1.735,-.0102,0;;2.6938,.311,0;3.0029,1.262,0;6.1991,5.4892,0;4.5493,6.0253,0;6.5098,6.4451,0;4.8599,6.9812,0;6.1507,8.1468,0;-.0035,3.0039,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,-1.3184,0;5.2204,5.284,0;5.8417,7.1958,0;3.981,1.4699,0;2.3337,2.0052,0;-.0021,2.0039,0;-1.735,-1.0102,0;-3.0351,1.7534,0;3.5986,4.5,0;6.0716,3.6964,0;3.1325,3.0694,0;5.6076,2.2651,0;-1.7349,2.5002,0;-3.0362,.2488,0;.868,1.0079,0;.8677,-2.0037,0;6.2157,4.9894,0;6.6942,5.4191,0;4.1076,6.2597,0;4.2421,5.6307,0;6.9508,6.2095,0;6.8191,6.8379,0;4.8405,7.4808,0;4.3646,7.0499,0;6.6262,7.9923,0;5.6752,8.3014,0;6.3052,8.6224,0;.4965,3.0046,0;-.5035,3.0032,0;-.0042,3.5039,0;2.8483,-1.7939,0;4.3156,1.0983,0;
Duplicates	CHEMBL5185698_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185698_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185698_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185698_p0.sdf