CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188322_p0 (2530293)

Formula C₂₃H₃₀N₈O

MW 434.54

InChIKey MENVZXUPTOFKRC-PAIUYCELNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 5.0123

PSA 136.77

MR 125.272

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.66739

PM7_Total_Energy_ev -5015.06793

PM7_Electronic_Energy_ev -46256.00541

PM7_Dipole_Debye 7.5328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 444

PM7_COSMO_Volue_cubic_ang 529.98

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 2.7593789158179707

OPENEYE_Name 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentyl-purin-6-yl]amino]benzamide

SMILES c1cc(ccc1C(=O)N)Nc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C5CCCC5

Canonical_SMILES N[C@@H]1CC[C@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N)c2c(n1)n(cn2)C1CCCC1

InChI 1/C23H30N8O/c24-15-7-11-17(12-8-15)28-23-29-21(27-16-9-5-14(6-10-16)20(25)32)19-22(30-23)31(13-26-19)18-3-1-2-4-18/h5-6,9-10,13,15,17-18H,1-4,7-8,11-12,24H2,(H2,25,32)(H2,27,28,29,30)/f/h27-28H,25H2

InChI_3D 1S/C23H30N8O/c24-15-7-11-17(12-8-15)28-23-29-21(27-16-9-5-14(6-10-16)20(25)32)19-22(30-23)31(13-26-19)18-3-1-2-4-18/h5-6,9-10,13,15,17-18H,1-4,7-8,11-12,24H2,(H2,25,32)(H2,27,28,29,30)/t15-,17-

AuxInfo 1/1/N:13,14,15,16,1,2,17,18,3,4,19,20,5,6,22,8,23,21,7,12,10,9,11,29,28,24,30,31,26,25,27,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;s6;;s13;s13;s14;;;s17;s18;s15s16;s17s18;s19s20;d5s7;s9d11;d10s11;s5s9s21;s12;s22;s8s10;s11s23;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s28;s28;s29;s29;s30;s31;/rC:-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;-2.6071,2.5052,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4731,3.0052,0;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;-3.3682,-4.3653,0;-2.0398,-5.4813,0;-2.7217,-3.5957,0;-1.3932,-4.7116,0;2.3665,-3.4907,0;-3.024,-5.3042,0;-1.7309,-3.7649,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-3.4731,4.0052,0;-3.0267,-7.0542,0;0,1,0;-1.7333,-2.0149,0;-4.3391,2.5052,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;-3.8009,-4.6159,0;-3.6898,-3.9824,0;-1.6071,-5.732,0;-2.212,-5.9507,0;-3.155,-3.3463,0;-2.5522,-3.1252,0;-.9591,-4.4636,0;-1.0728,-5.0955,0;2.8229,-3.2864,0;-3.5164,-5.3913,0;-1.2382,-3.6793,0;-3.0401,4.2552,0;-3.9061,4.2552,0;-2.5941,-7.3049,0;-3.4601,-7.3036,0;.433,1.25,0;-2.1667,-1.7655,0;

Duplicates CHEMBL5188322_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188322_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188322_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188322_p0.sdf

Formula	C₂₃H₃₀N₈O
MW	434.54
InChIKey	MENVZXUPTOFKRC-PAIUYCELNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	5.0123
PSA	136.77
MR	125.272
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.66739
PM7_Total_Energy_ev	-5015.06793
PM7_Electronic_Energy_ev	-46256.00541
PM7_Dipole_Debye	7.5328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	444
PM7_COSMO_Volue_cubic_ang	529.98
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	2.7593789158179707
OPENEYE_Name	4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentyl-purin-6-yl]amino]benzamide
SMILES	c1cc(ccc1C(=O)N)Nc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C5CCCC5
Canonical_SMILES	N[C@@H]1CC[C@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N)c2c(n1)n(cn2)C1CCCC1
InChI	1/C23H30N8O/c24-15-7-11-17(12-8-15)28-23-29-21(27-16-9-5-14(6-10-16)20(25)32)19-22(30-23)31(13-26-19)18-3-1-2-4-18/h5-6,9-10,13,15,17-18H,1-4,7-8,11-12,24H2,(H2,25,32)(H2,27,28,29,30)/f/h27-28H,25H2
InChI_3D	1S/C23H30N8O/c24-15-7-11-17(12-8-15)28-23-29-21(27-16-9-5-14(6-10-16)20(25)32)19-22(30-23)31(13-26-19)18-3-1-2-4-18/h5-6,9-10,13,15,17-18H,1-4,7-8,11-12,24H2,(H2,25,32)(H2,27,28,29,30)/t15-,17-
AuxInfo	1/1/N:13,14,15,16,1,2,17,18,3,4,19,20,5,6,22,8,23,21,7,12,10,9,11,29,28,24,30,31,26,25,27,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;s6;;s13;s13;s14;;;s17;s18;s15s16;s17s18;s19s20;d5s7;s9d11;d10s11;s5s9s21;s12;s22;s8s10;s11s23;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s28;s28;s29;s29;s30;s31;/rC:-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;-2.6071,2.5052,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4731,3.0052,0;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;-3.3682,-4.3653,0;-2.0398,-5.4813,0;-2.7217,-3.5957,0;-1.3932,-4.7116,0;2.3665,-3.4907,0;-3.024,-5.3042,0;-1.7309,-3.7649,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-3.4731,4.0052,0;-3.0267,-7.0542,0;0,1,0;-1.7333,-2.0149,0;-4.3391,2.5052,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;-3.8009,-4.6159,0;-3.6898,-3.9824,0;-1.6071,-5.732,0;-2.212,-5.9507,0;-3.155,-3.3463,0;-2.5522,-3.1252,0;-.9591,-4.4636,0;-1.0728,-5.0955,0;2.8229,-3.2864,0;-3.5164,-5.3913,0;-1.2382,-3.6793,0;-3.0401,4.2552,0;-3.9061,4.2552,0;-2.5941,-7.3049,0;-3.4601,-7.3036,0;.433,1.25,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL5188322_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188322_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188322_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188322_p0.sdf