CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186128_t0 (2527959)

Formula C₁₉H₂₀N₆O

MW 348.41

InChIKey ZYRHIZLTADLYOG-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.3959

PSA 86.8

MR 103.006

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.77966

PM7_Total_Energy_ev -4015.48461

PM7_Electronic_Energy_ev -32755.64792

PM7_Dipole_Debye 3.12325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 357.05

PM7_COSMO_Volue_cubic_ang 405.94

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 2.6966215003138734

OPENEYE_Name 2-[6-(cyclohexylamino)-9~{H}-purin-2-yl]isoindolin-1-one

SMILES c1ccc2c(c1)C(=O)N(C2)c3nc4c(c(n3)NC5CCCCC5)nc[nH]4

Canonical_SMILES O=C1N(Cc2c1cccc2)c1nc(NC2CCCCC2)c2c(n1)[nH]cn2

InChI 1/C19H20N6O/c26-18-14-9-5-4-6-12(14)10-25(18)19-23-16-15(20-11-21-16)17(24-19)22-13-7-2-1-3-8-13/h4-6,9,11,13H,1-3,7-8,10H2,(H2,20,21,22,23,24)/f/h21-22H

InChI_3D 1S/C19H20N6O/c26-18-14-9-5-4-6-12(14)10-25(18)19-23-16-15(20-11-21-16)17(24-19)22-13-7-2-1-3-8-13/h4-6,9,11,13H,1-3,7-8,10H2,(H2,20,21,22,23,24)

AuxInfo 1/1/N:14,15,16,2,1,4,17,18,3,13,5,7,19,6,8,9,10,12,11,20,23,25,21,22,24,26/E:(2,3)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;;s6;s7;;s14;s14;s15;s16;s17s18;d5s8;s9d11;d10s11;s5s9;s11s12s13;s10s19;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;s25;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;7.3809,-.7099,0;1.736,-.0013,0;1.736,1.0058,0;6.2921,.5026,0;5.7874,-.3689,0;5.7955,1.3771,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;5.7794,5.7379,0;6.5452,5.0948,0;4.8376,5.4017,0;6.3674,4.1054,0;4.6597,4.4124,0;5.4237,3.7592,0;7.2768,.2917,0;4.7874,-.3636,0;4.7899,1.3726,0;6.4602,-1.1183,0;3.2858,.5022,0;6.2967,2.2425,0;3.0028,-1.2637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;7.8135,-.9604,0;2.4905,1.7736,0;3.1268,1.5668,0;5.5313,6.172,0;6.1632,6.0584,0;6.7958,5.5274,0;7.0146,4.9227,0;4.3376,5.4038,0;4.7533,5.8946,0;6.8674,4.1048,0;6.4545,3.6131,0;4.4066,3.9812,0;4.1908,4.5859,0;5.039,3.4398,0;6.3556,-1.6072,0;6.7967,2.2418,0;

Duplicates CHEMBL5186128_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186128_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186128_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186128_t0.sdf

Formula	C₁₉H₂₀N₆O
MW	348.41
InChIKey	ZYRHIZLTADLYOG-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.3959
PSA	86.8
MR	103.006
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.77966
PM7_Total_Energy_ev	-4015.48461
PM7_Electronic_Energy_ev	-32755.64792
PM7_Dipole_Debye	3.12325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	357.05
PM7_COSMO_Volue_cubic_ang	405.94
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	2.6966215003138734
OPENEYE_Name	2-[6-(cyclohexylamino)-9~{H}-purin-2-yl]isoindolin-1-one
SMILES	c1ccc2c(c1)C(=O)N(C2)c3nc4c(c(n3)NC5CCCCC5)nc[nH]4
Canonical_SMILES	O=C1N(Cc2c1cccc2)c1nc(NC2CCCCC2)c2c(n1)[nH]cn2
InChI	1/C19H20N6O/c26-18-14-9-5-4-6-12(14)10-25(18)19-23-16-15(20-11-21-16)17(24-19)22-13-7-2-1-3-8-13/h4-6,9,11,13H,1-3,7-8,10H2,(H2,20,21,22,23,24)/f/h21-22H
InChI_3D	1S/C19H20N6O/c26-18-14-9-5-4-6-12(14)10-25(18)19-23-16-15(20-11-21-16)17(24-19)22-13-7-2-1-3-8-13/h4-6,9,11,13H,1-3,7-8,10H2,(H2,20,21,22,23,24)
AuxInfo	1/1/N:14,15,16,2,1,4,17,18,3,13,5,7,19,6,8,9,10,12,11,20,23,25,21,22,24,26/E:(2,3)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;;s6;s7;;s14;s14;s15;s16;s17s18;d5s8;s9d11;d10s11;s5s9;s11s12s13;s10s19;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;s25;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;7.3809,-.7099,0;1.736,-.0013,0;1.736,1.0058,0;6.2921,.5026,0;5.7874,-.3689,0;5.7955,1.3771,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;5.7794,5.7379,0;6.5452,5.0948,0;4.8376,5.4017,0;6.3674,4.1054,0;4.6597,4.4124,0;5.4237,3.7592,0;7.2768,.2917,0;4.7874,-.3636,0;4.7899,1.3726,0;6.4602,-1.1183,0;3.2858,.5022,0;6.2967,2.2425,0;3.0028,-1.2637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;7.8135,-.9604,0;2.4905,1.7736,0;3.1268,1.5668,0;5.5313,6.172,0;6.1632,6.0584,0;6.7958,5.5274,0;7.0146,4.9227,0;4.3376,5.4038,0;4.7533,5.8946,0;6.8674,4.1048,0;6.4545,3.6131,0;4.4066,3.9812,0;4.1908,4.5859,0;5.039,3.4398,0;6.3556,-1.6072,0;6.7967,2.2418,0;
Duplicates	CHEMBL5186128_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186128_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186128_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186128_t0.sdf