CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107718 (8256)

Formula C₁₄H₁₉N₅O

MW 273.34

InChIKey ICWPRBBIIGLIGM-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

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 2.14

logP 2.2823

PSA 64.86

MR 76.9967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.36043

PM7_Total_Energy_ev -3199.70117

PM7_Electronic_Energy_ev -23077.83887

PM7_Dipole_Debye 0.95578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 316.13

PM7_COSMO_Volue_cubic_ang 342.2

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -4.388

PM7_Electronigativity_ev 4.388

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 2.2700476302758785

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

SMILES c1nc2c(n1CC3CC3)nc(nc2NC4CC4)OCC

Canonical_SMILES CCOc1nc(NC2CC2)c2c(n1)n(cn2)CC1CC1

InChI 1/C14H19N5O/c1-2-20-14-17-12(16-10-5-6-10)11-13(18-14)19(8-15-11)7-9-3-4-9/h8-10H,2-7H2,1H3,(H,16,17,18)/f/h16H

InChI_3D 1S/C14H19N5O/c1-2-20-14-17-12(16-10-5-6-10)11-13(18-14)19(8-15-11)7-9-3-4-9/h8-10H,2-7H2,1H3,(H,16,17,18)

AuxInfo 1/1/N:12,14,6,7,8,9,13,1,10,11,2,4,3,5,15,19,17,16,18,20/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;s8;s6s7;s8s9;;s10;s12;d1s2;s3d5;d4s5;s1s3s13;s4s11;s5s14;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s19;/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;-1.7305,-4.0149,0;2.1348,-2.7774,0;-1.7319,-3.0149,0;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;-2.2305,-4.0156,0;-1.2305,-4.0142,0;-1.7298,-4.5149,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;.433,1.25,0;

Duplicates CHEMBL107718

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107718.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107718.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107718.sdf

Formula	C₁₄H₁₉N₅O
MW	273.34
InChIKey	ICWPRBBIIGLIGM-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
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	2.14
logP	2.2823
PSA	64.86
MR	76.9967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.36043
PM7_Total_Energy_ev	-3199.70117
PM7_Electronic_Energy_ev	-23077.83887
PM7_Dipole_Debye	0.95578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	316.13
PM7_COSMO_Volue_cubic_ang	342.2
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-4.388
PM7_Electronigativity_ev	4.388
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	2.2700476302758785
OPENEYE_Name	~{N}-cyclopropyl-9-(cyclopropylmethyl)-2-ethoxy-purin-6-amine
SMILES	c1nc2c(n1CC3CC3)nc(nc2NC4CC4)OCC
Canonical_SMILES	CCOc1nc(NC2CC2)c2c(n1)n(cn2)CC1CC1
InChI	1/C14H19N5O/c1-2-20-14-17-12(16-10-5-6-10)11-13(18-14)19(8-15-11)7-9-3-4-9/h8-10H,2-7H2,1H3,(H,16,17,18)/f/h16H
InChI_3D	1S/C14H19N5O/c1-2-20-14-17-12(16-10-5-6-10)11-13(18-14)19(8-15-11)7-9-3-4-9/h8-10H,2-7H2,1H3,(H,16,17,18)
AuxInfo	1/1/N:12,14,6,7,8,9,13,1,10,11,2,4,3,5,15,19,17,16,18,20/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;s8;s6s7;s8s9;;s10;s12;d1s2;s3d5;d4s5;s1s3s13;s4s11;s5s14;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s19;/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;-1.7305,-4.0149,0;2.1348,-2.7774,0;-1.7319,-3.0149,0;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;-2.2305,-4.0156,0;-1.2305,-4.0142,0;-1.7298,-4.5149,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;.433,1.25,0;
Duplicates	CHEMBL107718
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107718.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107718.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107718.sdf