CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187079_t1 (2528963)

Formula C₁₈H₁₃FN₄

MW 304.33

InChIKey QLPFNBHARCBAOR-JQHVODBVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 4.5944

PSA 67.59

MR 89.1231

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.60409

PM7_Total_Energy_ev -3594.38967

PM7_Electronic_Energy_ev -25045.84692

PM7_Dipole_Debye 5.97989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.324

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 313.59

PM7_COSMO_Volue_cubic_ang 346.91

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 8.324

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 2.844029852249832

OPENEYE_Name 4-(4-fluorophenyl)-6-phenyl-2~{H}-pyrazolo[3,4-b]pyridin-3-amine

SMILES c1ccc(cc1)c2cc(c3c(n2)n[nH]c3N)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)c1cc(nc2c1c(N)[nH]n2)c1ccccc1

InChI 1/C18H13FN4/c19-13-8-6-11(7-9-13)14-10-15(12-4-2-1-3-5-12)21-18-16(14)17(20)22-23-18/h1-10H,(H3,20,21,22,23)/f/h22H,20H2

InChI_3D 1S/C18H13FN4/c19-13-8-6-11(7-9-13)14-10-15(12-4-2-1-3-5-12)21-18-16(14)17(20)22-23-18/h1-10H,(H3,20,21,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,15,14,16,11,18,17,23,22,19,20,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;s6d7;d4s5;d10s11s12;s8d9;s10s13;s11;d11;d16s17;s18;d17s20;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;.0005,2.7554,0;1.7355,2.7554,0;.0005,3.7606,0;1.7355,3.7606,0;;1.736,0,0;.868,2.2579,0;-.8653,-1.507,0;.868,.5079,0;.868,4.2683,0;0,-1.0058,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;3.0029,1.262,0;.868,5.2683,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;-1.7416,-.5108,0;-.4372,-2.7628,0;-.4321,2.5048,0;2.1681,2.5048,0;-.4332,4.0093,0;2.1692,4.0093,0;-.4337,.2487,0;3.7858,-.5036,0;2.6683,1.6336,0;3.4919,1.366,0;

Duplicates CHEMBL5187079_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187079_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187079_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187079_t1.sdf

Formula	C₁₈H₁₃FN₄
MW	304.33
InChIKey	QLPFNBHARCBAOR-JQHVODBVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	4.5944
PSA	67.59
MR	89.1231
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.60409
PM7_Total_Energy_ev	-3594.38967
PM7_Electronic_Energy_ev	-25045.84692
PM7_Dipole_Debye	5.97989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.324
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	313.59
PM7_COSMO_Volue_cubic_ang	346.91
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	8.324
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	2.844029852249832
OPENEYE_Name	4-(4-fluorophenyl)-6-phenyl-2~{H}-pyrazolo[3,4-b]pyridin-3-amine
SMILES	c1ccc(cc1)c2cc(c3c(n2)n[nH]c3N)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)c1cc(nc2c1c(N)[nH]n2)c1ccccc1
InChI	1/C18H13FN4/c19-13-8-6-11(7-9-13)14-10-15(12-4-2-1-3-5-12)21-18-16(14)17(20)22-23-18/h1-10H,(H3,20,21,22,23)/f/h22H,20H2
InChI_3D	1S/C18H13FN4/c19-13-8-6-11(7-9-13)14-10-15(12-4-2-1-3-5-12)21-18-16(14)17(20)22-23-18/h1-10H,(H3,20,21,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,15,14,16,11,18,17,23,22,19,20,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;s6d7;d4s5;d10s11s12;s8d9;s10s13;s11;d11;d16s17;s18;d17s20;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;.0005,2.7554,0;1.7355,2.7554,0;.0005,3.7606,0;1.7355,3.7606,0;;1.736,0,0;.868,2.2579,0;-.8653,-1.507,0;.868,.5079,0;.868,4.2683,0;0,-1.0058,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;3.0029,1.262,0;.868,5.2683,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;-1.7416,-.5108,0;-.4372,-2.7628,0;-.4321,2.5048,0;2.1681,2.5048,0;-.4332,4.0093,0;2.1692,4.0093,0;-.4337,.2487,0;3.7858,-.5036,0;2.6683,1.6336,0;3.4919,1.366,0;
Duplicates	CHEMBL5187079_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187079_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187079_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187079_t1.sdf