CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198162_p0 (2541072)

Formula C₂₁H₂₄N₈O

MW 404.47

InChIKey IWUSAMFKHBZSJS-LQFNOIFHNA-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 1.41

logP 2.4028

PSA 93.76

MR 120.65

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.48696

PM7_Total_Energy_ev -4686.25976

PM7_Electronic_Energy_ev -41494.76144

PM7_Dipole_Debye 4.98751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -1.564

PM7_COSMO_Area_square_ang 406.7

PM7_COSMO_Volue_cubic_ang 478.87

PM7_Electron_Affinity_ev 1.564

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 7.051

PM7_Global_Hardness_ev 3.5255

PM7_Global_Softness_ev 0.28364770954474544

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -0.881375

PM7_Electrophilicity_ev 3.673664763863282

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

SMILES c1cnnc2c1cc(c(c2)C)Nc3ncc4c(n3)n(c(=O)n4C)C5CCN(CC5)C

Canonical_SMILES CN1CCC(CC1)n1c(=O)n(c2c1nc(nc2)Nc1cc2ccnnc2cc1C)C

InChI 1/C21H24N8O/c1-13-10-17-14(4-7-23-26-17)11-16(13)24-20-22-12-18-19(25-20)29(21(30)28(18)3)15-5-8-27(2)9-6-15/h4,7,10-12,15H,5-6,8-9H2,1-3H3,(H,22,24,25)/f/h24H

InChI_3D 1S/C21H24N8O/c1-13-10-17-14(4-7-23-26-17)11-16(13)24-20-22-12-18-19(25-20)29(21(30)28(18)3)15-5-8-27(2)9-6-15/h4,7,10-12,15H,5-6,8-9H2,1-3H3,(H,22,24,25)

AuxInfo 1/1/N:19,21,20,1,14,15,4,16,17,3,2,5,7,6,18,10,8,9,11,12,13,22,23,29,25,24,28,26,27,30/E:(5,6)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;s3;d3s6;d5;s2d7;s9;;;;;s14;s15;s14s15;s7;;;s5d12;s4;s8d23;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:2.6038,-.4989,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;.013,-3.0098,0;1.7371,0,0;0,1.0057,0;1.7358,1.0057,0;-.8608,-3.5075,0;;-1.733,-3.004,0;-.8639,-1.5012,0;-2.0718,-4.5979,0;-4.4494,-3.6129,0;-3.0832,-2.5434,0;-5.069,-2.8214,0;-3.7028,-1.7519,0;-3.4596,-3.4699,0;-.8675,1.5032,0;-.4012,-5.2357,0;-5.3152,-1.0994,0;.0072,-2.0041,0;3.4735,1.0079,0;2.6012,1.5124,0;-1.7291,-2.004,0;-1.0704,-4.4925,0;-2.4815,-3.6779,0;-4.6988,-1.8869,0;-.8653,-.5012,0;-2.5718,-5.464,0;2.6037,-.9989,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;.4461,-3.2598,0;-4.2935,-4.088,0;-4.8904,-3.8485,0;-2.7486,-2.1719,0;-2.6594,-2.8088,0;-5.4025,-3.1939,0;-5.4943,-2.5585,0;-3.8559,-1.2759,0;-3.2611,-1.5176,0;-3.4761,-3.9696,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.7728,-5.5702,0;-.0297,-4.9011,0;-.0667,-5.6073,0;-5.7089,-1.4076,0;-4.9215,-.7912,0;-5.6234,-.7057,0;-1.2987,-.2518,0;

Duplicates CHEMBL5198162_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198162_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198162_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198162_p0.sdf

Formula	C₂₁H₂₄N₈O
MW	404.47
InChIKey	IWUSAMFKHBZSJS-LQFNOIFHNA-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	1.41
logP	2.4028
PSA	93.76
MR	120.65
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.48696
PM7_Total_Energy_ev	-4686.25976
PM7_Electronic_Energy_ev	-41494.76144
PM7_Dipole_Debye	4.98751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-1.564
PM7_COSMO_Area_square_ang	406.7
PM7_COSMO_Volue_cubic_ang	478.87
PM7_Electron_Affinity_ev	1.564
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	7.051
PM7_Global_Hardness_ev	3.5255
PM7_Global_Softness_ev	0.28364770954474544
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-0.881375
PM7_Electrophilicity_ev	3.673664763863282
OPENEYE_Name	7-methyl-2-[(7-methylcinnolin-6-yl)amino]-9-(1-methyl-4-piperidyl)purin-8-one
SMILES	c1cnnc2c1cc(c(c2)C)Nc3ncc4c(n3)n(c(=O)n4C)C5CCN(CC5)C
Canonical_SMILES	CN1CCC(CC1)n1c(=O)n(c2c1nc(nc2)Nc1cc2ccnnc2cc1C)C
InChI	1/C21H24N8O/c1-13-10-17-14(4-7-23-26-17)11-16(13)24-20-22-12-18-19(25-20)29(21(30)28(18)3)15-5-8-27(2)9-6-15/h4,7,10-12,15H,5-6,8-9H2,1-3H3,(H,22,24,25)/f/h24H
InChI_3D	1S/C21H24N8O/c1-13-10-17-14(4-7-23-26-17)11-16(13)24-20-22-12-18-19(25-20)29(21(30)28(18)3)15-5-8-27(2)9-6-15/h4,7,10-12,15H,5-6,8-9H2,1-3H3,(H,22,24,25)
AuxInfo	1/1/N:19,21,20,1,14,15,4,16,17,3,2,5,7,6,18,10,8,9,11,12,13,22,23,29,25,24,28,26,27,30/E:(5,6)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;s3;d3s6;d5;s2d7;s9;;;;;s14;s15;s14s15;s7;;;s5d12;s4;s8d23;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:2.6038,-.4989,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;.013,-3.0098,0;1.7371,0,0;0,1.0057,0;1.7358,1.0057,0;-.8608,-3.5075,0;;-1.733,-3.004,0;-.8639,-1.5012,0;-2.0718,-4.5979,0;-4.4494,-3.6129,0;-3.0832,-2.5434,0;-5.069,-2.8214,0;-3.7028,-1.7519,0;-3.4596,-3.4699,0;-.8675,1.5032,0;-.4012,-5.2357,0;-5.3152,-1.0994,0;.0072,-2.0041,0;3.4735,1.0079,0;2.6012,1.5124,0;-1.7291,-2.004,0;-1.0704,-4.4925,0;-2.4815,-3.6779,0;-4.6988,-1.8869,0;-.8653,-.5012,0;-2.5718,-5.464,0;2.6037,-.9989,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;.4461,-3.2598,0;-4.2935,-4.088,0;-4.8904,-3.8485,0;-2.7486,-2.1719,0;-2.6594,-2.8088,0;-5.4025,-3.1939,0;-5.4943,-2.5585,0;-3.8559,-1.2759,0;-3.2611,-1.5176,0;-3.4761,-3.9696,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.7728,-5.5702,0;-.0297,-4.9011,0;-.0667,-5.6073,0;-5.7089,-1.4076,0;-4.9215,-.7912,0;-5.6234,-.7057,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5198162_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198162_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198162_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198162_p0.sdf