CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107724 (8262)

Formula C₁₂H₁₅N₅

MW 229.28

InChIKey KXOSPVJZFLCROQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 1.7598

PSA 46.84

MR 65.792

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.98724

PM7_Total_Energy_ev -2604.40696

PM7_Electronic_Energy_ev -17600.43068

PM7_Dipole_Debye 2.22356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 262.42

PM7_COSMO_Volue_cubic_ang 282.62

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -4.309

PM7_Electronigativity_ev 4.309

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 2.2495130845650593

OPENEYE_Name ~{N},9-dicyclopropyl-~{N}-methyl-purin-6-amine

SMILES c1nc2c(c(n1)N(C3CC3)C)ncn2C4CC4

Canonical_SMILES CN(c1ncnc2c1ncn2C1CC1)C1CC1

InChI 1/C12H15N5/c1-16(8-2-3-8)11-10-12(14-6-13-11)17(7-15-10)9-4-5-9/h6-9H,2-5H2,1H3

InChI_3D 1S/C12H15N5/c1-16(8-2-3-8)11-10-12(14-6-13-11)17(7-15-10)9-4-5-9/h6-9H,2-5H2,1H3

AuxInfo 1/0/N:12,8,9,6,7,1,2,11,10,3,5,4,14,13,15,17,16/E:(2,3)(4,5)/rA:32nCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;s6s7;s8s9;;d1s4;s1d5;d2s3;s2s4s10;s5s11s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.2505,-3.2483,0;2.0983,-3.7786,0;1.1736,2.8167,0;2.1584,2.6434,0;2.1348,-2.7774,0;1.5155,1.875,0;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.9159,-3.6199,0;.9425,-2.8544,0;2.5873,-3.8831,0;1.9106,-4.242,0;1.1736,3.3167,0;.6811,2.7301,0;2.5917,2.3939,0;2.3291,3.1134,0;2.63,-2.7082,0;1.8372,1.4922,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;

Duplicates CHEMBL107724

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107724.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107724.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107724.sdf

Formula	C₁₂H₁₅N₅
MW	229.28
InChIKey	KXOSPVJZFLCROQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	1.7598
PSA	46.84
MR	65.792
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.98724
PM7_Total_Energy_ev	-2604.40696
PM7_Electronic_Energy_ev	-17600.43068
PM7_Dipole_Debye	2.22356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	262.42
PM7_COSMO_Volue_cubic_ang	282.62
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-4.309
PM7_Electronigativity_ev	4.309
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	2.2495130845650593
OPENEYE_Name	~{N},9-dicyclopropyl-~{N}-methyl-purin-6-amine
SMILES	c1nc2c(c(n1)N(C3CC3)C)ncn2C4CC4
Canonical_SMILES	CN(c1ncnc2c1ncn2C1CC1)C1CC1
InChI	1/C12H15N5/c1-16(8-2-3-8)11-10-12(14-6-13-11)17(7-15-10)9-4-5-9/h6-9H,2-5H2,1H3
InChI_3D	1S/C12H15N5/c1-16(8-2-3-8)11-10-12(14-6-13-11)17(7-15-10)9-4-5-9/h6-9H,2-5H2,1H3
AuxInfo	1/0/N:12,8,9,6,7,1,2,11,10,3,5,4,14,13,15,17,16/E:(2,3)(4,5)/rA:32nCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;s6s7;s8s9;;d1s4;s1d5;d2s3;s2s4s10;s5s11s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.2505,-3.2483,0;2.0983,-3.7786,0;1.1736,2.8167,0;2.1584,2.6434,0;2.1348,-2.7774,0;1.5155,1.875,0;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.9159,-3.6199,0;.9425,-2.8544,0;2.5873,-3.8831,0;1.9106,-4.242,0;1.1736,3.3167,0;.6811,2.7301,0;2.5917,2.3939,0;2.3291,3.1134,0;2.63,-2.7082,0;1.8372,1.4922,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;
Duplicates	CHEMBL107724
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107724.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107724.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107724.sdf