CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194020 (2536580)

Formula C₁₉H₂₀F₂N₈

MW 398.42

InChIKey GOPNRGVOHMXWRX-FKVTXCAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.2186

PSA 96.34

MR 106.563

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.56397

PM7_Total_Energy_ev -5022.04772

PM7_Electronic_Energy_ev -38719.8155

PM7_Dipole_Debye 4.04896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 412.51

PM7_COSMO_Volue_cubic_ang 452.06

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -4.488

PM7_Electronigativity_ev 4.488

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 2.587634121274409

OPENEYE_Name ~{N}6-[(2,4-difluorophenyl)methyl]-1-isopropyl-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)pyrazolo[5,4-d]pyrimidine-4,6-diamine

SMILES c1cc(cc(c1CNc2nc3c(cnn3C(C)C)c(n2)Nc4cc([nH]n4)C)F)F

Canonical_SMILES Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)n(nc2)C(C)C

InChI 1/C19H20F2N8/c1-10(2)29-18-14(9-23-29)17(24-16-6-11(3)27-28-16)25-19(26-18)22-8-12-4-5-13(20)7-15(12)21/h4-7,9-10H,8H2,1-3H3,(H3,22,24,25,26,27,28)/f/h22,24,27H

InChI_3D 1S/C19H20F2N8/c1-10(2)29-18-14(9-23-29)17(24-16-6-11(3)27-28-16)25-19(26-18)22-8-12-4-5-13(20)7-15(12)21/h4-7,9-10H,8H2,1-3H3,(H3,22,24,25,26,27,28)

AuxInfo 1/1/N:16,17,15,1,2,4,3,18,5,19,10,7,8,6,9,12,13,11,14,28,29,27,20,26,22,21,24,23,25/E:(1,2)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNNNFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1;s2d3;s3d7;d4;d6;s4;s6;;s10;;;s7;s16s17;d5;s11d14;d13s14;d12;s10s23;s11s19s20;s12s13;s14s18;s8;s9;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s24;s26;s27;/rC:-2.6018,-4.5162,0;-2.6005,-5.5162,0;-.8653,-5.5188,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-1.7305,-4.0149,0;-1.7367,-6.0201,0;-.8579,-4.5137,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;-2.3523,3.6176,0;2.4437,-3.7284,0;1.1837,-3.0863,0;-1.7319,-3.0149,0;2.1348,-2.7774,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;-1.7787,1.0903,0;-2.4503,1.8374,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-1.7396,-7.0201,0;.0089,-4.015,0;-3.0348,-4.2661,0;-3.0339,-5.7655,0;-.4335,-5.7708,0;-.5954,2.8287,0;1.9803,.2786,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;1.9682,-3.8829,0;2.9193,-3.574,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;2.6103,-2.6229,0;-2.9476,1.7861,0;.433,1.25,0;-2.1667,-1.7655,0;

Duplicates CHEMBL5194020

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194020.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194020.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194020.sdf

Formula	C₁₉H₂₀F₂N₈
MW	398.42
InChIKey	GOPNRGVOHMXWRX-FKVTXCAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.2186
PSA	96.34
MR	106.563
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.56397
PM7_Total_Energy_ev	-5022.04772
PM7_Electronic_Energy_ev	-38719.8155
PM7_Dipole_Debye	4.04896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	412.51
PM7_COSMO_Volue_cubic_ang	452.06
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-4.488
PM7_Electronigativity_ev	4.488
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	2.587634121274409
OPENEYE_Name	~{N}6-[(2,4-difluorophenyl)methyl]-1-isopropyl-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILES	c1cc(cc(c1CNc2nc3c(cnn3C(C)C)c(n2)Nc4cc([nH]n4)C)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)n(nc2)C(C)C
InChI	1/C19H20F2N8/c1-10(2)29-18-14(9-23-29)17(24-16-6-11(3)27-28-16)25-19(26-18)22-8-12-4-5-13(20)7-15(12)21/h4-7,9-10H,8H2,1-3H3,(H3,22,24,25,26,27,28)/f/h22,24,27H
InChI_3D	1S/C19H20F2N8/c1-10(2)29-18-14(9-23-29)17(24-16-6-11(3)27-28-16)25-19(26-18)22-8-12-4-5-13(20)7-15(12)21/h4-7,9-10H,8H2,1-3H3,(H3,22,24,25,26,27,28)
AuxInfo	1/1/N:16,17,15,1,2,4,3,18,5,19,10,7,8,6,9,12,13,11,14,28,29,27,20,26,22,21,24,23,25/E:(1,2)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNNNFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1;s2d3;s3d7;d4;d6;s4;s6;;s10;;;s7;s16s17;d5;s11d14;d13s14;d12;s10s23;s11s19s20;s12s13;s14s18;s8;s9;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s24;s26;s27;/rC:-2.6018,-4.5162,0;-2.6005,-5.5162,0;-.8653,-5.5188,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-1.7305,-4.0149,0;-1.7367,-6.0201,0;-.8579,-4.5137,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;-2.3523,3.6176,0;2.4437,-3.7284,0;1.1837,-3.0863,0;-1.7319,-3.0149,0;2.1348,-2.7774,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;-1.7787,1.0903,0;-2.4503,1.8374,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-1.7396,-7.0201,0;.0089,-4.015,0;-3.0348,-4.2661,0;-3.0339,-5.7655,0;-.4335,-5.7708,0;-.5954,2.8287,0;1.9803,.2786,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;1.9682,-3.8829,0;2.9193,-3.574,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;2.6103,-2.6229,0;-2.9476,1.7861,0;.433,1.25,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL5194020
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194020.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194020.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194020.sdf