CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185001 (2526755)

Formula C₂₁H₂₂F₂N₈O

MW 440.46

InChIKey JWPYZYBMSBDDCD-MZNWULFMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 3.9892

PSA 105.57

MR 115.148

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.38506

PM7_Total_Energy_ev -5589.71982

PM7_Electronic_Energy_ev -45189.18095

PM7_Dipole_Debye 5.59684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.454

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 441.09

PM7_COSMO_Volue_cubic_ang 490.62

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 8.454

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 2.649603201024328

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

SMILES c1cc(cc(c1CNc2nc3c(cnn3C4CCOCC4)c(n2)Nc5cc([nH]n5)C)F)F

Canonical_SMILES Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)n(nc2)C1CCOCC1

InChI 1/C21H22F2N8O/c1-12-8-18(30-29-12)26-19-16-11-25-31(15-4-6-32-7-5-15)20(16)28-21(27-19)24-10-13-2-3-14(22)9-17(13)23/h2-3,8-9,11,15H,4-7,10H2,1H3,(H3,24,26,27,28,29,30)/f/h24,26,29H

InChI_3D 1S/C21H22F2N8O/c1-12-8-18(30-29-12)26-19-16-11-25-31(15-4-6-32-7-5-15)20(16)28-21(27-19)24-10-13-2-3-14(22)9-17(13)23/h2-3,8-9,11,15H,4-7,10H2,1H3,(H3,24,26,27,28,29,30)

AuxInfo 1/1/N:20,1,2,15,16,17,18,4,3,21,5,10,7,8,19,6,9,12,13,11,14,31,32,29,22,28,24,23,26,25,27,30/E:(4,5)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1;s2d3;s3d7;d4;d6;s4;s6;;;;s15;s16;s15s16;s10;s7;d5;s11d14;d13s14;d12;s10s25;s11s19s22;s12s13;s14s21;s17s18;s8;s9;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s26;s28;s29;/rC:-3.4652,-.0121,0;-4.3319,.4867,0;-5.2018,-1.0147,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-3.4668,-1.0173,0;-5.2002,-.0095,0;-4.3351,-1.5237,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;2.9852,-4.2764,0;1.3759,-3.6279,0;2.6095,-5.2087,0;1.0002,-4.5602,0;2.3665,-3.4907,0;-2.3523,3.6176,0;-2.6,-1.5161,0;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;1.6151,-5.3554,0;-6.0647,.4931,0;-4.3366,-2.5237,0;-3.0322,.2378,0;-4.3312,.9867,0;-5.6359,-1.2627,0;-.5954,2.8287,0;1.9803,.2786,0;3.3187,-3.9038,0;3.4097,-4.5405,0;.8869,-3.5239,0;1.3939,-3.1282,0;3.0989,-5.3112,0;2.5945,-5.7085,0;.6645,-4.9308,0;.5765,-4.2948,0;2.8075,-3.2551,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;-2.9476,1.7861,0;.433,1.25,0;-1.7326,-2.5149,0;

Duplicates CHEMBL5185001

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185001.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185001.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185001.sdf

Formula	C₂₁H₂₂F₂N₈O
MW	440.46
InChIKey	JWPYZYBMSBDDCD-MZNWULFMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	3.9892
PSA	105.57
MR	115.148
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.38506
PM7_Total_Energy_ev	-5589.71982
PM7_Electronic_Energy_ev	-45189.18095
PM7_Dipole_Debye	5.59684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.454
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	441.09
PM7_COSMO_Volue_cubic_ang	490.62
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	8.454
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	2.649603201024328
OPENEYE_Name	~{N}6-[(2,4-difluorophenyl)methyl]-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-1-tetrahydropyran-4-yl-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILES	c1cc(cc(c1CNc2nc3c(cnn3C4CCOCC4)c(n2)Nc5cc([nH]n5)C)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)n(nc2)C1CCOCC1
InChI	1/C21H22F2N8O/c1-12-8-18(30-29-12)26-19-16-11-25-31(15-4-6-32-7-5-15)20(16)28-21(27-19)24-10-13-2-3-14(22)9-17(13)23/h2-3,8-9,11,15H,4-7,10H2,1H3,(H3,24,26,27,28,29,30)/f/h24,26,29H
InChI_3D	1S/C21H22F2N8O/c1-12-8-18(30-29-12)26-19-16-11-25-31(15-4-6-32-7-5-15)20(16)28-21(27-19)24-10-13-2-3-14(22)9-17(13)23/h2-3,8-9,11,15H,4-7,10H2,1H3,(H3,24,26,27,28,29,30)
AuxInfo	1/1/N:20,1,2,15,16,17,18,4,3,21,5,10,7,8,19,6,9,12,13,11,14,31,32,29,22,28,24,23,26,25,27,30/E:(4,5)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1;s2d3;s3d7;d4;d6;s4;s6;;;;s15;s16;s15s16;s10;s7;d5;s11d14;d13s14;d12;s10s25;s11s19s22;s12s13;s14s21;s17s18;s8;s9;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s26;s28;s29;/rC:-3.4652,-.0121,0;-4.3319,.4867,0;-5.2018,-1.0147,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-3.4668,-1.0173,0;-5.2002,-.0095,0;-4.3351,-1.5237,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;2.9852,-4.2764,0;1.3759,-3.6279,0;2.6095,-5.2087,0;1.0002,-4.5602,0;2.3665,-3.4907,0;-2.3523,3.6176,0;-2.6,-1.5161,0;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;1.6151,-5.3554,0;-6.0647,.4931,0;-4.3366,-2.5237,0;-3.0322,.2378,0;-4.3312,.9867,0;-5.6359,-1.2627,0;-.5954,2.8287,0;1.9803,.2786,0;3.3187,-3.9038,0;3.4097,-4.5405,0;.8869,-3.5239,0;1.3939,-3.1282,0;3.0989,-5.3112,0;2.5945,-5.7085,0;.6645,-4.9308,0;.5765,-4.2948,0;2.8075,-3.2551,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;-2.9476,1.7861,0;.433,1.25,0;-1.7326,-2.5149,0;
Duplicates	CHEMBL5185001
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185001.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185001.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185001.sdf