CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193067 (2535528)

Formula C₁₉H₁₆N₄

MW 300.36

InChIKey GYNVQEQRCRDPNU-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.4657

PSA 56.73

MR 94.0664

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.18388

PM7_Total_Energy_ev -3292.38386

PM7_Electronic_Energy_ev -25048.24646

PM7_Dipole_Debye 2.82992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.934

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 325.18

PM7_COSMO_Volue_cubic_ang 361.91

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 7.934

PM7_Energy_Gap_ev 7.247

PM7_Global_Hardness_ev 3.6235

PM7_Global_Softness_ev 0.27597626604112047

PM7_Chemical_Potential_ev -4.3105

PM7_Electronigativity_ev 4.3105

PM7_Back_Donation_Energy_ev -0.905875

PM7_Electrophilicity_ev 2.563876121153581

OPENEYE_Name 1-methyl-4,6-diphenyl-pyrazolo[3,4-b]pyridin-3-amine

SMILES c1ccc(cc1)c2cc(nc3c2c(nn3C)N)c4ccccc4

Canonical_SMILES Cn1nc(c2c1nc(cc2c1ccccc1)c1ccccc1)N

InChI 1/C19H16N4/c1-23-19-17(18(20)22-23)15(13-8-4-2-5-9-13)12-16(21-19)14-10-6-3-7-11-14/h2-12H,1H3,(H2,20,22)/f/h20H2

InChI_3D 1S/C19H16N4/c1-23-19-17(18(20)22-23)15(13-8-4-2-5-9-13)12-16(21-19)14-10-6-3-7-11-14/h2-12H,1H3,(H2,20,22)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,12,18,17,23,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;d11s12s13;s11s14;d12;s12;;d16s17;d18;s17s19s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s23;s23;/rC:.868,4.2683,0;-2.605,-2.5147,0;1.7355,3.7708,0;.0005,3.7708,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;1.7355,2.7656,0;.0005,2.7656,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;;1.736,0,0;.868,2.2579,0;-.8653,-1.507,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;2.6938,.311,0;3.0028,-2.2695,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;3.0029,1.262,0;.868,4.7683,0;-3.0376,-2.7653,0;2.1681,4.0214,0;-.4321,4.0214,0;-3.043,-1.2659,0;-1.7397,-3.516,0;2.1692,2.5169,0;-.4332,2.5169,0;-1.7416,-.5108,0;-.4372,-2.7628,0;-.4337,.2487,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;2.6683,1.6336,0;3.4919,1.366,0;

Duplicates CHEMBL5193067

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193067.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193067.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193067.sdf

Formula	C₁₉H₁₆N₄
MW	300.36
InChIKey	GYNVQEQRCRDPNU-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.4657
PSA	56.73
MR	94.0664
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.18388
PM7_Total_Energy_ev	-3292.38386
PM7_Electronic_Energy_ev	-25048.24646
PM7_Dipole_Debye	2.82992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.934
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	325.18
PM7_COSMO_Volue_cubic_ang	361.91
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	7.934
PM7_Energy_Gap_ev	7.247
PM7_Global_Hardness_ev	3.6235
PM7_Global_Softness_ev	0.27597626604112047
PM7_Chemical_Potential_ev	-4.3105
PM7_Electronigativity_ev	4.3105
PM7_Back_Donation_Energy_ev	-0.905875
PM7_Electrophilicity_ev	2.563876121153581
OPENEYE_Name	1-methyl-4,6-diphenyl-pyrazolo[3,4-b]pyridin-3-amine
SMILES	c1ccc(cc1)c2cc(nc3c2c(nn3C)N)c4ccccc4
Canonical_SMILES	Cn1nc(c2c1nc(cc2c1ccccc1)c1ccccc1)N
InChI	1/C19H16N4/c1-23-19-17(18(20)22-23)15(13-8-4-2-5-9-13)12-16(21-19)14-10-6-3-7-11-14/h2-12H,1H3,(H2,20,22)/f/h20H2
InChI_3D	1S/C19H16N4/c1-23-19-17(18(20)22-23)15(13-8-4-2-5-9-13)12-16(21-19)14-10-6-3-7-11-14/h2-12H,1H3,(H2,20,22)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,12,18,17,23,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;d11s12s13;s11s14;d12;s12;;d16s17;d18;s17s19s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s23;s23;/rC:.868,4.2683,0;-2.605,-2.5147,0;1.7355,3.7708,0;.0005,3.7708,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;1.7355,2.7656,0;.0005,2.7656,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;;1.736,0,0;.868,2.2579,0;-.8653,-1.507,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;2.6938,.311,0;3.0028,-2.2695,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;3.0029,1.262,0;.868,4.7683,0;-3.0376,-2.7653,0;2.1681,4.0214,0;-.4321,4.0214,0;-3.043,-1.2659,0;-1.7397,-3.516,0;2.1692,2.5169,0;-.4332,2.5169,0;-1.7416,-.5108,0;-.4372,-2.7628,0;-.4337,.2487,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;2.6683,1.6336,0;3.4919,1.366,0;
Duplicates	CHEMBL5193067
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193067.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193067.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193067.sdf