CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198570_p0 (2541496)

Formula C₂₅H₂₇FN₆O

MW 446.53

InChIKey BDUMIRSFNLPBJK-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.2124

PSA 69.31

MR 135.827

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.48741

PM7_Total_Energy_ev -5310.21106

PM7_Electronic_Energy_ev -45324.48662

PM7_Dipole_Debye 5.68172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.812

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 467.45

PM7_COSMO_Volue_cubic_ang 531.92

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 7.812

PM7_Energy_Gap_ev 7.312

PM7_Global_Hardness_ev 3.656

PM7_Global_Softness_ev 0.2735229759299781

PM7_Chemical_Potential_ev -4.156

PM7_Electronigativity_ev 4.156

PM7_Back_Donation_Energy_ev -0.914

PM7_Electrophilicity_ev 2.362190371991247

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

SMILES c1cc(c(c(c1)F)c2cc3c(cn2)[nH]nc3NCc4ccc(cc4)N5CCN(CC5)C)OC

Canonical_SMILES COc1cccc(c1c1ncc2c(c1)c(NCc1ccc(cc1)N1CCN(CC1)C)n[nH]2)F

InChI 1/C25H27FN6O/c1-31-10-12-32(13-11-31)18-8-6-17(7-9-18)15-28-25-19-14-21(27-16-22(19)29-30-25)24-20(26)4-3-5-23(24)33-2/h3-9,14,16H,10-13,15H2,1-2H3,(H2,28,29,30)/f/h28-29H

InChI_3D 1S/C25H27FN6O/c1-31-10-12-32(13-11-31)18-8-6-17(7-9-18)15-28-25-19-14-21(27-16-22(19)29-30-25)24-20(26)4-3-5-23(24)33-2/h3-9,14,16H,10-13,15H2,1-2H3,(H2,28,29,30)

AuxInfo 1/1/N:23,24,1,7,6,2,3,4,5,21,22,19,20,8,25,9,12,14,10,16,17,13,15,11,18,33,26,31,28,27,30,29,32/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d8;;s2d3;d9s10;s4d5;s6d11;d7s11;s8s11;s10;;;s19;s20;;;s12;s9d17;d18;s13s27;s14s19s20;s21s22s23;s18s25;s15s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;s31;/rC:-2.6024,1.5027,0;5.6261,.9327,0;5.2655,2.6298,0;6.6094,1.1416,0;6.2487,2.8387,0;-1.7349,2.0002,0;-2.6025,.4975,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;-.8675,.4975,0;4.9592,1.6778,0;1.736,-1.0071,0;6.9256,2.0957,0;-.8674,1.5027,0;-1.735,-.0102,0;;2.6938,.311,0;8.5708,1.5586,0;8.2102,3.2555,0;9.554,1.7675,0;9.1934,3.4644,0;10.8482,2.9293,0;-.0035,3.0039,0;3.981,1.4699,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,-1.3184,0;7.9038,2.3036,0;9.8701,2.7215,0;3.0029,1.262,0;-.0021,2.0039,0;-1.735,-1.0102,0;-3.0351,1.7534,0;5.4709,.4574,0;4.9304,3.0009,0;6.9428,.7691,0;6.4018,3.3147,0;-1.7349,2.5002,0;-3.0362,.2488,0;.868,1.0079,0;.8677,-2.0037,0;8.1463,1.2944,0;8.7577,1.0948,0;8.1923,3.7552,0;7.715,3.3242,0;9.5705,1.2678,0;10.0488,1.696,0;9.6164,3.731,0;9.0052,3.9277,0;10.9522,2.4403,0;10.7443,3.4184,0;11.3373,3.0333,0;.4965,3.0046,0;-.5035,3.0032,0;-.0042,3.5039,0;3.8771,1.959,0;4.0849,.9808,0;2.8483,-1.7939,0;2.6683,1.6336,0;

Duplicates CHEMBL5198570_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198570_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198570_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198570_p0.sdf

Formula	C₂₅H₂₇FN₆O
MW	446.53
InChIKey	BDUMIRSFNLPBJK-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.2124
PSA	69.31
MR	135.827
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.48741
PM7_Total_Energy_ev	-5310.21106
PM7_Electronic_Energy_ev	-45324.48662
PM7_Dipole_Debye	5.68172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.812
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	467.45
PM7_COSMO_Volue_cubic_ang	531.92
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	7.812
PM7_Energy_Gap_ev	7.312
PM7_Global_Hardness_ev	3.656
PM7_Global_Softness_ev	0.2735229759299781
PM7_Chemical_Potential_ev	-4.156
PM7_Electronigativity_ev	4.156
PM7_Back_Donation_Energy_ev	-0.914
PM7_Electrophilicity_ev	2.362190371991247
OPENEYE_Name	5-(2-fluoro-6-methoxy-phenyl)-~{N}-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1~{H}-pyrazolo[3,4-c]pyridin-3-amine
SMILES	c1cc(c(c(c1)F)c2cc3c(cn2)[nH]nc3NCc4ccc(cc4)N5CCN(CC5)C)OC
Canonical_SMILES	COc1cccc(c1c1ncc2c(c1)c(NCc1ccc(cc1)N1CCN(CC1)C)n[nH]2)F
InChI	1/C25H27FN6O/c1-31-10-12-32(13-11-31)18-8-6-17(7-9-18)15-28-25-19-14-21(27-16-22(19)29-30-25)24-20(26)4-3-5-23(24)33-2/h3-9,14,16H,10-13,15H2,1-2H3,(H2,28,29,30)/f/h28-29H
InChI_3D	1S/C25H27FN6O/c1-31-10-12-32(13-11-31)18-8-6-17(7-9-18)15-28-25-19-14-21(27-16-22(19)29-30-25)24-20(26)4-3-5-23(24)33-2/h3-9,14,16H,10-13,15H2,1-2H3,(H2,28,29,30)
AuxInfo	1/1/N:23,24,1,7,6,2,3,4,5,21,22,19,20,8,25,9,12,14,10,16,17,13,15,11,18,33,26,31,28,27,30,29,32/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d8;;s2d3;d9s10;s4d5;s6d11;d7s11;s8s11;s10;;;s19;s20;;;s12;s9d17;d18;s13s27;s14s19s20;s21s22s23;s18s25;s15s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;s31;/rC:-2.6024,1.5027,0;5.6261,.9327,0;5.2655,2.6298,0;6.6094,1.1416,0;6.2487,2.8387,0;-1.7349,2.0002,0;-2.6025,.4975,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;-.8675,.4975,0;4.9592,1.6778,0;1.736,-1.0071,0;6.9256,2.0957,0;-.8674,1.5027,0;-1.735,-.0102,0;;2.6938,.311,0;8.5708,1.5586,0;8.2102,3.2555,0;9.554,1.7675,0;9.1934,3.4644,0;10.8482,2.9293,0;-.0035,3.0039,0;3.981,1.4699,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,-1.3184,0;7.9038,2.3036,0;9.8701,2.7215,0;3.0029,1.262,0;-.0021,2.0039,0;-1.735,-1.0102,0;-3.0351,1.7534,0;5.4709,.4574,0;4.9304,3.0009,0;6.9428,.7691,0;6.4018,3.3147,0;-1.7349,2.5002,0;-3.0362,.2488,0;.868,1.0079,0;.8677,-2.0037,0;8.1463,1.2944,0;8.7577,1.0948,0;8.1923,3.7552,0;7.715,3.3242,0;9.5705,1.2678,0;10.0488,1.696,0;9.6164,3.731,0;9.0052,3.9277,0;10.9522,2.4403,0;10.7443,3.4184,0;11.3373,3.0333,0;.4965,3.0046,0;-.5035,3.0032,0;-.0042,3.5039,0;3.8771,1.959,0;4.0849,.9808,0;2.8483,-1.7939,0;2.6683,1.6336,0;
Duplicates	CHEMBL5198570_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198570_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198570_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198570_p0.sdf