CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185066 (2526825)

Formula C₂₄H₂₈F₂N₈O

MW 482.54

InChIKey WXXWFDAIPNTEBE-DPZSCFTINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

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 4.37

logP 4.9783

PSA 105.57

MR 129.452

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.06134

PM7_Total_Energy_ev -6039.61796

PM7_Electronic_Energy_ev -52282.38508

PM7_Dipole_Debye 5.90038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 490.07

PM7_COSMO_Volue_cubic_ang 557.05

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 2.6260709377007063

OPENEYE_Name ~{N}4-(5-~{tert}-butyl-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)C(C)(C)C)F)F

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

InChI 1/C24H28F2N8O/c1-24(2,3)19-11-20(33-32-19)29-21-17-13-28-34(16-6-8-35-9-7-16)22(17)31-23(30-21)27-12-14-4-5-15(25)10-18(14)26/h4-5,10-11,13,16H,6-9,12H2,1-3H3,(H3,27,29,30,31,32,33)/f/h27,29,32H

InChI_3D 1S/C24H28F2N8O/c1-24(2,3)19-11-20(33-32-19)29-21-17-13-28-34(16-6-8-35-9-7-16)22(17)31-23(30-21)27-12-14-4-5-15(25)10-18(14)26/h4-5,10-11,13,16H,6-9,12H2,1-3H3,(H3,27,29,30,31,32,33)

AuxInfo 1/1/N:20,21,22,1,2,15,16,17,18,3,4,23,5,7,8,19,6,9,10,12,13,11,14,24,34,35,32,25,31,27,26,29,28,30,33/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1;s2d3;s3d7;d4;d6;s4;s6;;;;s15;s16;s15s16;;;;s7;s10s20s21s22;d5;s11d14;d13s14;d12;s10s28;s11s19s25;s12s13;s14s23;s17s18;s8;s9;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s29;s31;s32;/rC:-3.4652,-.0121,0;-4.3319,.4867,0;-5.2018,-1.0147,0;1.617,2.8698,0;1.8258,-.1969,0;.868,-.5079,0;-3.4668,-1.0173,0;-5.2002,-.0095,0;-4.3351,-1.5237,0;2.5966,3.0784,0;.868,-1.515,0;1.5155,1.875,0;;-.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;3.916,3.5873,0;2.0876,4.3979,0;3.4071,4.9068,0;-2.6,-1.5161,0;3.0018,3.9926,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;2.4282,1.4653,0;3.0998,2.2124,0;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;1.2449,3.2037,0;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;3.7134,3.1302,0;4.1187,4.0444,0;4.3731,3.3847,0;2.2903,4.855,0;1.885,3.9408,0;1.6305,4.6005,0;3.8642,4.7042,0;2.95,5.1094,0;3.6097,5.3639,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;3.5972,2.1611,0;-.433,1.25,0;-1.7326,-2.5149,0;

Duplicates CHEMBL5185066

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185066.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185066.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185066.sdf

Formula	C₂₄H₂₈F₂N₈O
MW	482.54
InChIKey	WXXWFDAIPNTEBE-DPZSCFTINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
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	4.37
logP	4.9783
PSA	105.57
MR	129.452
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.06134
PM7_Total_Energy_ev	-6039.61796
PM7_Electronic_Energy_ev	-52282.38508
PM7_Dipole_Debye	5.90038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	490.07
PM7_COSMO_Volue_cubic_ang	557.05
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	2.6260709377007063
OPENEYE_Name	~{N}4-(5-~{tert}-butyl-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)C(C)(C)C)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)C(C)(C)C)c2c(n1)n(nc2)C1CCOCC1
InChI	1/C24H28F2N8O/c1-24(2,3)19-11-20(33-32-19)29-21-17-13-28-34(16-6-8-35-9-7-16)22(17)31-23(30-21)27-12-14-4-5-15(25)10-18(14)26/h4-5,10-11,13,16H,6-9,12H2,1-3H3,(H3,27,29,30,31,32,33)/f/h27,29,32H
InChI_3D	1S/C24H28F2N8O/c1-24(2,3)19-11-20(33-32-19)29-21-17-13-28-34(16-6-8-35-9-7-16)22(17)31-23(30-21)27-12-14-4-5-15(25)10-18(14)26/h4-5,10-11,13,16H,6-9,12H2,1-3H3,(H3,27,29,30,31,32,33)
AuxInfo	1/1/N:20,21,22,1,2,15,16,17,18,3,4,23,5,7,8,19,6,9,10,12,13,11,14,24,34,35,32,25,31,27,26,29,28,30,33/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1;s2d3;s3d7;d4;d6;s4;s6;;;;s15;s16;s15s16;;;;s7;s10s20s21s22;d5;s11d14;d13s14;d12;s10s28;s11s19s25;s12s13;s14s23;s17s18;s8;s9;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s29;s31;s32;/rC:-3.4652,-.0121,0;-4.3319,.4867,0;-5.2018,-1.0147,0;1.617,2.8698,0;1.8258,-.1969,0;.868,-.5079,0;-3.4668,-1.0173,0;-5.2002,-.0095,0;-4.3351,-1.5237,0;2.5966,3.0784,0;.868,-1.515,0;1.5155,1.875,0;;-.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;3.916,3.5873,0;2.0876,4.3979,0;3.4071,4.9068,0;-2.6,-1.5161,0;3.0018,3.9926,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;2.4282,1.4653,0;3.0998,2.2124,0;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;1.2449,3.2037,0;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;3.7134,3.1302,0;4.1187,4.0444,0;4.3731,3.3847,0;2.2903,4.855,0;1.885,3.9408,0;1.6305,4.6005,0;3.8642,4.7042,0;2.95,5.1094,0;3.6097,5.3639,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;3.5972,2.1611,0;-.433,1.25,0;-1.7326,-2.5149,0;
Duplicates	CHEMBL5185066
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185066.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185066.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185066.sdf