CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191641 (2533978)

Formula C₂₃H₂₄F₂N₈O

MW 466.5

InChIKey INEFUANWAXXSHD-JLXYZBPRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 7

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 3.51

logP 4.5582

PSA 105.57

MR 122.648

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.19402

PM7_Total_Energy_ev -5861.33755

PM7_Electronic_Energy_ev -48921.98588

PM7_Dipole_Debye 5.38919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 470.94

PM7_COSMO_Volue_cubic_ang 528.89

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 2.65480110656262

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

SMILES c1cc(cc(c1CNc2nc3c(cnn3C4CCOCC4)c(n2)Nc5cc([nH]n5)C6CC6)F)F

Canonical_SMILES Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)C2CC2)c2c(n1)n(nc2)C1CCOCC1

InChI 1/C23H24F2N8O/c24-15-4-3-14(18(25)9-15)11-26-23-29-21(28-20-10-19(31-32-20)13-1-2-13)17-12-27-33(22(17)30-23)16-5-7-34-8-6-16/h3-4,9-10,12-13,16H,1-2,5-8,11H2,(H3,26,28,29,30,31,32)/f/h26,28,31H

InChI_3D 1S/C23H24F2N8O/c24-15-4-3-14(18(25)9-15)11-26-23-29-21(28-20-10-19(31-32-20)13-1-2-13)17-12-27-33(22(17)30-23)16-5-7-34-8-6-16/h3-4,9-10,12-13,16H,1-2,5-8,11H2,(H3,26,28,29,30,31,32)

AuxInfo 1/1/N:15,16,1,2,17,18,19,20,3,4,23,5,21,7,8,22,6,9,10,12,13,11,14,33,34,31,24,30,26,25,28,27,29,32/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1;s2d3;s3d7;d4;d6;s4;s6;;;s15;;;s17;s18;s10s15s16;s17s18;s7;d5;s11d14;d13s14;d12;s10s27;s11s22s24;s12s13;s14s23;s19s20;s8;s9;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s28;s30;s31;/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;-1.5212,4.1771,0;-2.4191,4.6173,0;2.9852,-4.2764,0;1.3759,-3.6279,0;2.6095,-5.2087,0;1.0002,-4.5602,0;-2.3523,3.6176,0;2.3665,-3.4907,0;-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;-1.2267,4.5811,0;-1.1743,3.817,0;-2.9163,4.6709,0;-2.2802,5.0976,0;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;-2.8377,3.4978,0;2.8075,-3.2551,0;-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 CHEMBL5191641

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191641.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191641.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191641.sdf

Formula	C₂₃H₂₄F₂N₈O
MW	466.5
InChIKey	INEFUANWAXXSHD-JLXYZBPRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	7
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	3.51
logP	4.5582
PSA	105.57
MR	122.648
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.19402
PM7_Total_Energy_ev	-5861.33755
PM7_Electronic_Energy_ev	-48921.98588
PM7_Dipole_Debye	5.38919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	470.94
PM7_COSMO_Volue_cubic_ang	528.89
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	2.65480110656262
OPENEYE_Name	~{N}4-(5-cyclopropyl-1~{H}-pyrazol-3-yl)-~{N}6-[(2,4-difluorophenyl)methyl]-1-tetrahydropyran-4-yl-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILES	c1cc(cc(c1CNc2nc3c(cnn3C4CCOCC4)c(n2)Nc5cc([nH]n5)C6CC6)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)C2CC2)c2c(n1)n(nc2)C1CCOCC1
InChI	1/C23H24F2N8O/c24-15-4-3-14(18(25)9-15)11-26-23-29-21(28-20-10-19(31-32-20)13-1-2-13)17-12-27-33(22(17)30-23)16-5-7-34-8-6-16/h3-4,9-10,12-13,16H,1-2,5-8,11H2,(H3,26,28,29,30,31,32)/f/h26,28,31H
InChI_3D	1S/C23H24F2N8O/c24-15-4-3-14(18(25)9-15)11-26-23-29-21(28-20-10-19(31-32-20)13-1-2-13)17-12-27-33(22(17)30-23)16-5-7-34-8-6-16/h3-4,9-10,12-13,16H,1-2,5-8,11H2,(H3,26,28,29,30,31,32)
AuxInfo	1/1/N:15,16,1,2,17,18,19,20,3,4,23,5,21,7,8,22,6,9,10,12,13,11,14,33,34,31,24,30,26,25,28,27,29,32/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1;s2d3;s3d7;d4;d6;s4;s6;;;s15;;;s17;s18;s10s15s16;s17s18;s7;d5;s11d14;d13s14;d12;s10s27;s11s22s24;s12s13;s14s23;s19s20;s8;s9;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s28;s30;s31;/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;-1.5212,4.1771,0;-2.4191,4.6173,0;2.9852,-4.2764,0;1.3759,-3.6279,0;2.6095,-5.2087,0;1.0002,-4.5602,0;-2.3523,3.6176,0;2.3665,-3.4907,0;-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;-1.2267,4.5811,0;-1.1743,3.817,0;-2.9163,4.6709,0;-2.2802,5.0976,0;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;-2.8377,3.4978,0;2.8075,-3.2551,0;-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	CHEMBL5191641
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191641.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191641.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191641.sdf