CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197528 (2540401)

Formula C₁₇H₁₉N₉O₂

MW 381.4

InChIKey PFHDPEUUMQGLHK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.49

logP 0.3309

PSA 107.4

MR 105.57

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.11053

PM7_Total_Energy_ev -4607.40422

PM7_Electronic_Energy_ev -38064.811

PM7_Dipole_Debye 6.58814

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 369.16

PM7_COSMO_Volue_cubic_ang 428.67

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 3.008001176470588

OPENEYE_Name 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-morpholino-purin-8-one

SMILES c1c2c(nc(n1)Nc3cn4c(cc3C)ncn4)n(c(=O)n2C)N5CCOCC5

Canonical_SMILES Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(N1CCOCC1)c(=O)n2C

InChI 1/C17H19N9O2/c1-11-7-14-19-10-20-25(14)9-12(11)21-16-18-8-13-15(22-16)26(17(27)23(13)2)24-3-5-28-6-4-24/h7-10H,3-6H2,1-2H3,(H,18,21,22)/f/h21H

InChI_3D 1S/C17H19N9O2/c1-11-7-14-19-10-20-25(14)9-12(11)21-16-18-8-13-15(22-16)26(17(27)23(13)2)24-3-5-28-6-4-24/h7-10H,3-6H2,1-2H3,(H,18,21,22)

AuxInfo 1/1/N:16,17,12,13,14,15,7,1,8,2,9,10,3,5,4,6,11,18,19,20,26,21,23,25,22,24,27,28/E:(3,4)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;s5;;d7;d8s9;;;;s12;s13;s9;;s1d6;s2d5;d2;d4s6;s5s8s20;s3s11s17;s4s11;s12s13s24;s6s10;d11;s14s15;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s26;/rC:;-.5153,-6.1082,0;.868,-.5079,0;.868,-1.515,0;-1.7293,-5.0212,0;-.868,-1.5137,0;-2.6046,-4.5259,0;-.8653,-3.5152,0;-2.6016,-3.5203,0;-1.7319,-3.0149,0;2.4178,-1.0115,0;3.1135,-2.9825,0;1.4634,-3.5186,0;3.4241,-3.9385,0;1.774,-4.4746,0;-3.4675,-3.0202,0;2.1349,.7541,0;-.868,-.5079,0;-1.517,-6.0056,0;-.1082,-5.187,0;0,-2.0116,0;-.8586,-4.5152,0;1.8258,-.1969,0;1.8258,-1.8263,0;2.1348,-2.7774,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;2.7559,-4.6894,0;0,.5,0;-.2641,-6.5405,0;-3.0369,-4.7771,0;-.4332,-3.2638,0;3.13,-2.4828,0;3.6086,-2.9125,0;1.0217,-3.7529,0;1.1564,-3.1239,0;3.8651,-3.7029,0;3.7335,-4.3313,0;1.7546,-4.9742,0;1.2787,-4.5432,0;-3.2175,-2.5872,0;-3.7176,-3.4531,0;-3.9005,-2.7701,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-2.1667,-1.7655,0;

Duplicates CHEMBL5197528

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197528.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197528.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197528.sdf

Formula	C₁₇H₁₉N₉O₂
MW	381.4
InChIKey	PFHDPEUUMQGLHK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.49
logP	0.3309
PSA	107.4
MR	105.57
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.11053
PM7_Total_Energy_ev	-4607.40422
PM7_Electronic_Energy_ev	-38064.811
PM7_Dipole_Debye	6.58814
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	369.16
PM7_COSMO_Volue_cubic_ang	428.67
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	3.008001176470588
OPENEYE_Name	7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-morpholino-purin-8-one
SMILES	c1c2c(nc(n1)Nc3cn4c(cc3C)ncn4)n(c(=O)n2C)N5CCOCC5
Canonical_SMILES	Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(N1CCOCC1)c(=O)n2C
InChI	1/C17H19N9O2/c1-11-7-14-19-10-20-25(14)9-12(11)21-16-18-8-13-15(22-16)26(17(27)23(13)2)24-3-5-28-6-4-24/h7-10H,3-6H2,1-2H3,(H,18,21,22)/f/h21H
InChI_3D	1S/C17H19N9O2/c1-11-7-14-19-10-20-25(14)9-12(11)21-16-18-8-13-15(22-16)26(17(27)23(13)2)24-3-5-28-6-4-24/h7-10H,3-6H2,1-2H3,(H,18,21,22)
AuxInfo	1/1/N:16,17,12,13,14,15,7,1,8,2,9,10,3,5,4,6,11,18,19,20,26,21,23,25,22,24,27,28/E:(3,4)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;s5;;d7;d8s9;;;;s12;s13;s9;;s1d6;s2d5;d2;d4s6;s5s8s20;s3s11s17;s4s11;s12s13s24;s6s10;d11;s14s15;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s26;/rC:;-.5153,-6.1082,0;.868,-.5079,0;.868,-1.515,0;-1.7293,-5.0212,0;-.868,-1.5137,0;-2.6046,-4.5259,0;-.8653,-3.5152,0;-2.6016,-3.5203,0;-1.7319,-3.0149,0;2.4178,-1.0115,0;3.1135,-2.9825,0;1.4634,-3.5186,0;3.4241,-3.9385,0;1.774,-4.4746,0;-3.4675,-3.0202,0;2.1349,.7541,0;-.868,-.5079,0;-1.517,-6.0056,0;-.1082,-5.187,0;0,-2.0116,0;-.8586,-4.5152,0;1.8258,-.1969,0;1.8258,-1.8263,0;2.1348,-2.7774,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;2.7559,-4.6894,0;0,.5,0;-.2641,-6.5405,0;-3.0369,-4.7771,0;-.4332,-3.2638,0;3.13,-2.4828,0;3.6086,-2.9125,0;1.0217,-3.7529,0;1.1564,-3.1239,0;3.8651,-3.7029,0;3.7335,-4.3313,0;1.7546,-4.9742,0;1.2787,-4.5432,0;-3.2175,-2.5872,0;-3.7176,-3.4531,0;-3.9005,-2.7701,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL5197528
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197528.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197528.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197528.sdf