CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197174_p7 (2540032)

Formula C₂₆H₂₉F₂N₈

MW 491.57

InChIKey FSURZKWYYKTGLY-PJXPVCPXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 5.1166

PSA 75.34

MR 145.118

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.24955

PM7_Total_Energy_ev -5996.7095

PM7_Electronic_Energy_ev -54385.62186

PM7_Dipole_Debye 27.37773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.151

PM7_LUMO_Energy_ev -3.856

PM7_COSMO_Area_square_ang 492.63

PM7_COSMO_Volue_cubic_ang 585.99

PM7_Electron_Affinity_ev 3.856

PM7_Ionization_Energy_ev 10.151

PM7_Energy_Gap_ev 6.295

PM7_Global_Hardness_ev 3.1475

PM7_Global_Softness_ev 0.3177124702144559

PM7_Chemical_Potential_ev -7.0035

PM7_Electronigativity_ev 7.0035

PM7_Back_Donation_Energy_ev -0.786875

PM7_Electrophilicity_ev 7.791741421763304

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

SMILES c1cc(ccc1N2CC[NH+](CC2)C)Nc3nc4c(c(n3)Nc5ccc(c(c5)F)F)ncn4CC6CC6

Canonical_SMILES C[NH+]1CCN(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)/p+1/fC26H29F2N8/h30-31,34H/q+1

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)/p+1

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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-4.1287,.3645,0;-4.9941,-1.1393,0;-3.2574,-.1369,0;-4.1228,-1.6407,0;-1.7328,1.0012,0;-2.601,1.4975,0;-.8675,2.5052,0;2.4178,-1.0115,0;.868,-.5079,0;-4.9926,-.1393,0;-3.2501,-1.142,0;-.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;-6.7232,-.1441,0;-5.8579,1.3595,0;-7.5944,.3572,0;-6.7291,1.8608,0;2.6755,-4.4417,0;-9.324,1.0525,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-5.8593,.3595,0;-7.6016,1.3622,0;0,1,0;-1.7333,-2.0149,0;-3.4707,2.9989,0;-1.7372,4.0116,0;-4.1301,.8645,0;-5.4271,-1.3893,0;-2.8255,.115,0;-4.1236,-2.1407,0;-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;-6.4006,-.5261,0;-7.0437,-.5279,0;-5.6871,1.8294,0;-5.3656,1.2725,0;-7.7638,-.1132,0;-8.0872,.4415,0;-7.0495,2.2446,0;-6.4075,2.2437,0;3.1707,-4.3725,0;-9.2355,.5604,0;-9.4124,1.5447,0;-9.8161,.9641,0;1.6592,-2.9319,0;2.6103,-2.6229,0;.433,1.25,0;-1.7326,-2.5149,0;-7.7723,1.8321,0;

Duplicates CHEMBL5197174_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197174_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197174_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197174_p7.sdf

Formula	C₂₆H₂₉F₂N₈
MW	491.57
InChIKey	FSURZKWYYKTGLY-PJXPVCPXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	5.1166
PSA	75.34
MR	145.118
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.24955
PM7_Total_Energy_ev	-5996.7095
PM7_Electronic_Energy_ev	-54385.62186
PM7_Dipole_Debye	27.37773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.151
PM7_LUMO_Energy_ev	-3.856
PM7_COSMO_Area_square_ang	492.63
PM7_COSMO_Volue_cubic_ang	585.99
PM7_Electron_Affinity_ev	3.856
PM7_Ionization_Energy_ev	10.151
PM7_Energy_Gap_ev	6.295
PM7_Global_Hardness_ev	3.1475
PM7_Global_Softness_ev	0.3177124702144559
PM7_Chemical_Potential_ev	-7.0035
PM7_Electronigativity_ev	7.0035
PM7_Back_Donation_Energy_ev	-0.786875
PM7_Electrophilicity_ev	7.791741421763304
OPENEYE_Name	9-(cyclopropylmethyl)-~{N}6-(3,4-difluorophenyl)-~{N}2-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]purine-2,6-diamine
SMILES	c1cc(ccc1N2CC[NH+](CC2)C)Nc3nc4c(c(n3)Nc5ccc(c(c5)F)F)ncn4CC6CC6
Canonical_SMILES	C[NH+]1CCN(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)/p+1/fC26H29F2N8/h30-31,34H/q+1
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)/p+1
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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-4.1287,.3645,0;-4.9941,-1.1393,0;-3.2574,-.1369,0;-4.1228,-1.6407,0;-1.7328,1.0012,0;-2.601,1.4975,0;-.8675,2.5052,0;2.4178,-1.0115,0;.868,-.5079,0;-4.9926,-.1393,0;-3.2501,-1.142,0;-.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;-6.7232,-.1441,0;-5.8579,1.3595,0;-7.5944,.3572,0;-6.7291,1.8608,0;2.6755,-4.4417,0;-9.324,1.0525,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-5.8593,.3595,0;-7.6016,1.3622,0;0,1,0;-1.7333,-2.0149,0;-3.4707,2.9989,0;-1.7372,4.0116,0;-4.1301,.8645,0;-5.4271,-1.3893,0;-2.8255,.115,0;-4.1236,-2.1407,0;-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;-6.4006,-.5261,0;-7.0437,-.5279,0;-5.6871,1.8294,0;-5.3656,1.2725,0;-7.7638,-.1132,0;-8.0872,.4415,0;-7.0495,2.2446,0;-6.4075,2.2437,0;3.1707,-4.3725,0;-9.2355,.5604,0;-9.4124,1.5447,0;-9.8161,.9641,0;1.6592,-2.9319,0;2.6103,-2.6229,0;.433,1.25,0;-1.7326,-2.5149,0;-7.7723,1.8321,0;
Duplicates	CHEMBL5197174_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197174_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197174_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197174_p7.sdf