CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197174_p0 (2540031)

Formula C₂₆H₂₈F₂N₈

MW 490.56

InChIKey FSURZKWYYKTGLY-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 4.9024

PSA 74.14

MR 144.155

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.47577

PM7_Total_Energy_ev -5989.47663

PM7_Electronic_Energy_ev -53346.83342

PM7_Dipole_Debye 4.5439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.624

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 496.06

PM7_COSMO_Volue_cubic_ang 584.28

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 7.624

PM7_Energy_Gap_ev 6.784

PM7_Global_Hardness_ev 3.392

PM7_Global_Softness_ev 0.294811320754717

PM7_Chemical_Potential_ev -4.232

PM7_Electronigativity_ev 4.232

PM7_Back_Donation_Energy_ev -0.848

PM7_Electrophilicity_ev 2.640009433962264

OPENEYE_Name 9-(cyclopropylmethyl)-~{N}6-(3,4-difluorophenyl)-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine

SMILES c1cc(ccc1N2CCN(CC2)C)Nc3nc4c(c(n3)Nc5ccc(c(c5)F)F)ncn4CC6CC6

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)Nc1nc(Nc2ccc(c(c2)F)F)c2c(n1)n(cn2)CC1CC1

InChI 1/C26H28F2N8/c1-34-10-12-35(13-11-34)20-7-4-18(5-8-20)31-26-32-24(30-19-6-9-21(27)22(28)14-19)23-25(33-26)36(16-29-23)15-17-2-3-17/h4-9,14,16-17H,2-3,10-13,15H2,1H3,(H2,30,31,32,33)/f/h30-31H

InChI_3D 1S/C26H28F2N8/c1-34-10-12-35(13-11-34)20-7-4-18(5-8-20)31-26-32-24(30-19-6-9-21(27)22(28)14-19)23-25(33-26)36(16-29-23)15-17-2-3-17/h4-9,14,16-17H,2-3,10-13,15H2,1H3,(H2,30,31,32,33)

AuxInfo 1/1/N:25,18,19,3,4,5,1,2,6,22,23,20,21,7,26,8,24,11,12,10,13,14,9,16,15,17,35,36,27,33,34,29,28,32,31,30/E:(2,3)(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;s1d2;s3d4;s5d7;s6;s7d13;d9;s9;;;s18;;;s20;s21;s18s19;;s24;d8s9;s15d17;d16s17;s8s15s26;s10s20s21;s22s23s25;s12s16;s11s17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s33;s34;/rC:-.8623,-4.5266,0;-2.5973,-4.529,0;-.8637,-3.5214,0;-2.5987,-3.5238,0;-1.7328,1.0012,0;-2.601,1.4975,0;-.8675,2.5052,0;2.4178,-1.0115,0;.868,-.5079,0;-1.7291,-5.0253,0;-1.7319,-3.0149,0;-.866,1.5,0;-2.6025,2.5027,0;-1.7357,3.0116,0;.868,-1.515,0;;-.868,-1.5137,0;1.7912,-4.9127,0;2.639,-5.443,0;-.8596,-6.5217,0;-2.5944,-6.5241,0;-.8582,-7.5268,0;-2.593,-7.5292,0;2.6755,-4.4417,0;-1.7235,-9.0355,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7277,-6.0253,0;-1.7249,-8.0355,0;0,1,0;-1.7333,-2.0149,0;-3.4707,2.9989,0;-1.7372,4.0116,0;-.4293,-4.7766,0;-3.0296,-4.7803,0;-.4303,-3.2721,0;-3.0328,-3.2757,0;-1.7321,.5012,0;-3.0333,1.2462,0;-.4341,2.7545,0;2.9178,-1.0115,0;1.4566,-5.2843,0;1.4832,-4.5188,0;3.128,-5.5475,0;2.4513,-5.9064,0;-.6901,-6.0513,0;-.367,-6.6074,0;-3.0868,-6.6112,0;-2.7652,-6.0542,0;-.3661,-7.4383,0;-.6847,-7.9957,0;-2.7652,-7.9987,0;-3.0854,-7.4421,0;3.1707,-4.3725,0;-1.2235,-9.0348,0;-2.2235,-9.0362,0;-1.7228,-9.5355,0;1.6592,-2.9319,0;2.6103,-2.6229,0;.433,1.25,0;-2.1667,-1.7655,0;

Duplicates CHEMBL5197174_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197174_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197174_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197174_p0.sdf

Formula	C₂₆H₂₈F₂N₈
MW	490.56
InChIKey	FSURZKWYYKTGLY-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	4.9024
PSA	74.14
MR	144.155
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.47577
PM7_Total_Energy_ev	-5989.47663
PM7_Electronic_Energy_ev	-53346.83342
PM7_Dipole_Debye	4.5439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.624
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	496.06
PM7_COSMO_Volue_cubic_ang	584.28
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	7.624
PM7_Energy_Gap_ev	6.784
PM7_Global_Hardness_ev	3.392
PM7_Global_Softness_ev	0.294811320754717
PM7_Chemical_Potential_ev	-4.232
PM7_Electronigativity_ev	4.232
PM7_Back_Donation_Energy_ev	-0.848
PM7_Electrophilicity_ev	2.640009433962264
OPENEYE_Name	9-(cyclopropylmethyl)-~{N}6-(3,4-difluorophenyl)-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine
SMILES	c1cc(ccc1N2CCN(CC2)C)Nc3nc4c(c(n3)Nc5ccc(c(c5)F)F)ncn4CC6CC6
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)Nc1nc(Nc2ccc(c(c2)F)F)c2c(n1)n(cn2)CC1CC1
InChI	1/C26H28F2N8/c1-34-10-12-35(13-11-34)20-7-4-18(5-8-20)31-26-32-24(30-19-6-9-21(27)22(28)14-19)23-25(33-26)36(16-29-23)15-17-2-3-17/h4-9,14,16-17H,2-3,10-13,15H2,1H3,(H2,30,31,32,33)/f/h30-31H
InChI_3D	1S/C26H28F2N8/c1-34-10-12-35(13-11-34)20-7-4-18(5-8-20)31-26-32-24(30-19-6-9-21(27)22(28)14-19)23-25(33-26)36(16-29-23)15-17-2-3-17/h4-9,14,16-17H,2-3,10-13,15H2,1H3,(H2,30,31,32,33)
AuxInfo	1/1/N:25,18,19,3,4,5,1,2,6,22,23,20,21,7,26,8,24,11,12,10,13,14,9,16,15,17,35,36,27,33,34,29,28,32,31,30/E:(2,3)(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;s1d2;s3d4;s5d7;s6;s7d13;d9;s9;;;s18;;;s20;s21;s18s19;;s24;d8s9;s15d17;d16s17;s8s15s26;s10s20s21;s22s23s25;s12s16;s11s17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s33;s34;/rC:-.8623,-4.5266,0;-2.5973,-4.529,0;-.8637,-3.5214,0;-2.5987,-3.5238,0;-1.7328,1.0012,0;-2.601,1.4975,0;-.8675,2.5052,0;2.4178,-1.0115,0;.868,-.5079,0;-1.7291,-5.0253,0;-1.7319,-3.0149,0;-.866,1.5,0;-2.6025,2.5027,0;-1.7357,3.0116,0;.868,-1.515,0;;-.868,-1.5137,0;1.7912,-4.9127,0;2.639,-5.443,0;-.8596,-6.5217,0;-2.5944,-6.5241,0;-.8582,-7.5268,0;-2.593,-7.5292,0;2.6755,-4.4417,0;-1.7235,-9.0355,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7277,-6.0253,0;-1.7249,-8.0355,0;0,1,0;-1.7333,-2.0149,0;-3.4707,2.9989,0;-1.7372,4.0116,0;-.4293,-4.7766,0;-3.0296,-4.7803,0;-.4303,-3.2721,0;-3.0328,-3.2757,0;-1.7321,.5012,0;-3.0333,1.2462,0;-.4341,2.7545,0;2.9178,-1.0115,0;1.4566,-5.2843,0;1.4832,-4.5188,0;3.128,-5.5475,0;2.4513,-5.9064,0;-.6901,-6.0513,0;-.367,-6.6074,0;-3.0868,-6.6112,0;-2.7652,-6.0542,0;-.3661,-7.4383,0;-.6847,-7.9957,0;-2.7652,-7.9987,0;-3.0854,-7.4421,0;3.1707,-4.3725,0;-1.2235,-9.0348,0;-2.2235,-9.0362,0;-1.7228,-9.5355,0;1.6592,-2.9319,0;2.6103,-2.6229,0;.433,1.25,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL5197174_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197174_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197174_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197174_p0.sdf