CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196848_p0 (2539687)

Formula C₂₁H₂₄N₈O

MW 404.47

InChIKey QHQYJOFNJZOTQM-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.4028

PSA 93.76

MR 120.65

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.27786

PM7_Total_Energy_ev -4686.64292

PM7_Electronic_Energy_ev -42276.63218

PM7_Dipole_Debye 2.19636

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 396.73

PM7_COSMO_Volue_cubic_ang 482.48

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 7.16

PM7_Global_Hardness_ev 3.58

PM7_Global_Softness_ev 0.27932960893854747

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -0.895

PM7_Electrophilicity_ev 3.293398882681564

OPENEYE_Name 7-methyl-9-(1-methyl-4-piperidyl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one

SMILES c1c(c(cc2c1nccn2)Nc3ncc4c(n3)n(c(=O)n4C)C5CCN(CC5)C)C

Canonical_SMILES CN1CCC(CC1)n1c(=O)n(c2c1nc(nc2)Nc1cc2nccnc2cc1C)C

InChI 1/C21H24N8O/c1-13-10-16-17(23-7-6-22-16)11-15(13)25-20-24-12-18-19(26-20)29(21(30)28(18)3)14-4-8-27(2)9-5-14/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C21H24N8O/c1-13-10-16-17(23-7-6-22-16)11-15(13)25-20-24-12-18-19(26-20)29(21(30)28(18)3)14-4-8-27(2)9-5-14/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,24,25,26)

AuxInfo 1/1/N:19,21,20,14,15,3,4,16,17,1,2,5,6,18,10,7,8,9,11,12,13,22,23,24,29,25,28,26,27,30/E:(4,5)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d1;s1;s2s7;d5;d2s6;s9;;;;;s14;s15;s14s15;s6;;;s3d7;s4d8;s5d12;d11s12;s9s13s20;s11s13s18;s16s17s21;s10s12;d13;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s29;/rC:.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;.013,-4.0155,0;;1.7358,0,0;1.7371,-1.0057,0;-.8608,-4.5132,0;0,-1.0057,0;-1.733,-4.0097,0;-.8639,-2.5069,0;-2.0718,-5.6036,0;-4.4494,-4.6186,0;-3.0832,-3.5491,0;-5.069,-3.8271,0;-3.7028,-2.7576,0;-3.4596,-4.4756,0;-.8675,.4975,0;-.4012,-6.2414,0;-5.3152,-2.1051,0;2.6012,.5067,0;2.6038,-1.5046,0;.0072,-3.0098,0;-1.7291,-3.0097,0;-1.0704,-5.4982,0;-2.4815,-4.6836,0;-4.6988,-2.8926,0;-.8653,-1.5069,0;-2.5718,-6.4697,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;.4461,-4.2655,0;-4.2935,-5.0937,0;-4.8904,-4.8542,0;-2.7486,-3.1776,0;-2.6594,-3.8145,0;-5.4025,-4.1996,0;-5.4943,-3.5642,0;-3.8559,-2.2816,0;-3.2611,-2.5233,0;-3.4761,-4.9753,0;-.6187,.9312,0;-1.1162,.0638,0;-1.3012,.7462,0;-.7728,-6.5759,0;-.0297,-5.9068,0;-.0667,-6.613,0;-5.7089,-2.4133,0;-5.6234,-1.7114,0;-4.9215,-1.7969,0;-1.2987,-1.2575,0;

Duplicates CHEMBL5196848_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196848_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196848_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196848_p0.sdf

Formula	C₂₁H₂₄N₈O
MW	404.47
InChIKey	QHQYJOFNJZOTQM-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.4028
PSA	93.76
MR	120.65
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.27786
PM7_Total_Energy_ev	-4686.64292
PM7_Electronic_Energy_ev	-42276.63218
PM7_Dipole_Debye	2.19636
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	396.73
PM7_COSMO_Volue_cubic_ang	482.48
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	7.16
PM7_Global_Hardness_ev	3.58
PM7_Global_Softness_ev	0.27932960893854747
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-0.895
PM7_Electrophilicity_ev	3.293398882681564
OPENEYE_Name	7-methyl-9-(1-methyl-4-piperidyl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
SMILES	c1c(c(cc2c1nccn2)Nc3ncc4c(n3)n(c(=O)n4C)C5CCN(CC5)C)C
Canonical_SMILES	CN1CCC(CC1)n1c(=O)n(c2c1nc(nc2)Nc1cc2nccnc2cc1C)C
InChI	1/C21H24N8O/c1-13-10-16-17(23-7-6-22-16)11-15(13)25-20-24-12-18-19(26-20)29(21(30)28(18)3)14-4-8-27(2)9-5-14/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C21H24N8O/c1-13-10-16-17(23-7-6-22-16)11-15(13)25-20-24-12-18-19(26-20)29(21(30)28(18)3)14-4-8-27(2)9-5-14/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,24,25,26)
AuxInfo	1/1/N:19,21,20,14,15,3,4,16,17,1,2,5,6,18,10,7,8,9,11,12,13,22,23,24,29,25,28,26,27,30/E:(4,5)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d1;s1;s2s7;d5;d2s6;s9;;;;;s14;s15;s14s15;s6;;;s3d7;s4d8;s5d12;d11s12;s9s13s20;s11s13s18;s16s17s21;s10s12;d13;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s29;/rC:.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;.013,-4.0155,0;;1.7358,0,0;1.7371,-1.0057,0;-.8608,-4.5132,0;0,-1.0057,0;-1.733,-4.0097,0;-.8639,-2.5069,0;-2.0718,-5.6036,0;-4.4494,-4.6186,0;-3.0832,-3.5491,0;-5.069,-3.8271,0;-3.7028,-2.7576,0;-3.4596,-4.4756,0;-.8675,.4975,0;-.4012,-6.2414,0;-5.3152,-2.1051,0;2.6012,.5067,0;2.6038,-1.5046,0;.0072,-3.0098,0;-1.7291,-3.0097,0;-1.0704,-5.4982,0;-2.4815,-4.6836,0;-4.6988,-2.8926,0;-.8653,-1.5069,0;-2.5718,-6.4697,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;.4461,-4.2655,0;-4.2935,-5.0937,0;-4.8904,-4.8542,0;-2.7486,-3.1776,0;-2.6594,-3.8145,0;-5.4025,-4.1996,0;-5.4943,-3.5642,0;-3.8559,-2.2816,0;-3.2611,-2.5233,0;-3.4761,-4.9753,0;-.6187,.9312,0;-1.1162,.0638,0;-1.3012,.7462,0;-.7728,-6.5759,0;-.0297,-5.9068,0;-.0667,-6.613,0;-5.7089,-2.4133,0;-5.6234,-1.7114,0;-4.9215,-1.7969,0;-1.2987,-1.2575,0;
Duplicates	CHEMBL5196848_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196848_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196848_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196848_p0.sdf