CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107567 (8076)

Formula C₁₃H₁₇N₅O

MW 259.31

InChIKey RGODVAXXARWCCG-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 1.8922

PSA 64.86

MR 72.1897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.63628

PM7_Total_Energy_ev -3049.64749

PM7_Electronic_Energy_ev -21258.68643

PM7_Dipole_Debye 1.23268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -0.168

PM7_COSMO_Area_square_ang 295.7

PM7_COSMO_Volue_cubic_ang 321.34

PM7_Electron_Affinity_ev 0.168

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -4.409

PM7_Electronigativity_ev 4.409

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 2.2918275170950246

OPENEYE_Name ~{N}-cyclopropyl-9-(cyclopropylmethyl)-2-methoxy-purin-6-amine

SMILES c1nc2c(n1CC3CC3)nc(nc2NC4CC4)OC

Canonical_SMILES COc1nc(NC2CC2)c2c(n1)n(cn2)CC1CC1

InChI 1/C13H17N5O/c1-19-13-16-11(15-9-4-5-9)10-12(17-13)18(7-14-10)6-8-2-3-8/h7-9H,2-6H2,1H3,(H,15,16,17)/f/h15H

InChI_3D 1S/C13H17N5O/c1-19-13-16-11(15-9-4-5-9)10-12(17-13)18(7-14-10)6-8-2-3-8/h7-9H,2-6H2,1H3,(H,15,16,17)

AuxInfo 1/1/N:12,6,7,8,9,13,1,10,11,2,4,3,5,14,18,16,15,17,19/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;s8;s6s7;s8s9;;s10;d1s2;s3d5;d4s5;s1s3s13;s4s11;s5s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s18;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.7912,-4.9127,0;2.639,-5.443,0;-.524,2.4417,0;-1.5089,2.2684,0;2.6755,-4.4417,0;-.866,1.5,0;-1.7319,-3.0149,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.4566,-5.2843,0;1.4832,-4.5188,0;3.128,-5.5475,0;2.4513,-5.9064,0;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;3.1707,-4.3725,0;-1.1877,1.1172,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.7312,-3.5149,0;1.6592,-2.9319,0;2.6103,-2.6229,0;.433,1.25,0;

Duplicates CHEMBL107567

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107567.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107567.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107567.sdf

Formula	C₁₃H₁₇N₅O
MW	259.31
InChIKey	RGODVAXXARWCCG-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	1.8922
PSA	64.86
MR	72.1897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.63628
PM7_Total_Energy_ev	-3049.64749
PM7_Electronic_Energy_ev	-21258.68643
PM7_Dipole_Debye	1.23268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-0.168
PM7_COSMO_Area_square_ang	295.7
PM7_COSMO_Volue_cubic_ang	321.34
PM7_Electron_Affinity_ev	0.168
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-4.409
PM7_Electronigativity_ev	4.409
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	2.2918275170950246
OPENEYE_Name	~{N}-cyclopropyl-9-(cyclopropylmethyl)-2-methoxy-purin-6-amine
SMILES	c1nc2c(n1CC3CC3)nc(nc2NC4CC4)OC
Canonical_SMILES	COc1nc(NC2CC2)c2c(n1)n(cn2)CC1CC1
InChI	1/C13H17N5O/c1-19-13-16-11(15-9-4-5-9)10-12(17-13)18(7-14-10)6-8-2-3-8/h7-9H,2-6H2,1H3,(H,15,16,17)/f/h15H
InChI_3D	1S/C13H17N5O/c1-19-13-16-11(15-9-4-5-9)10-12(17-13)18(7-14-10)6-8-2-3-8/h7-9H,2-6H2,1H3,(H,15,16,17)
AuxInfo	1/1/N:12,6,7,8,9,13,1,10,11,2,4,3,5,14,18,16,15,17,19/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;s8;s6s7;s8s9;;s10;d1s2;s3d5;d4s5;s1s3s13;s4s11;s5s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s18;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.7912,-4.9127,0;2.639,-5.443,0;-.524,2.4417,0;-1.5089,2.2684,0;2.6755,-4.4417,0;-.866,1.5,0;-1.7319,-3.0149,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.4566,-5.2843,0;1.4832,-4.5188,0;3.128,-5.5475,0;2.4513,-5.9064,0;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;3.1707,-4.3725,0;-1.1877,1.1172,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.7312,-3.5149,0;1.6592,-2.9319,0;2.6103,-2.6229,0;.433,1.25,0;
Duplicates	CHEMBL107567
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107567.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107567.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107567.sdf