CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107890 (8444)

Formula C₁₁H₁₇N₅

MW 219.29

InChIKey ALKYOUVXQILADL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

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 1.64

logP 1.5483

PSA 46.84

MR 65.213

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.35828

PM7_Total_Energy_ev -2511.02129

PM7_Electronic_Energy_ev -16990.21243

PM7_Dipole_Debye 2.23032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.324

PM7_LUMO_Energy_ev -0.089

PM7_COSMO_Area_square_ang 255.5

PM7_COSMO_Volue_cubic_ang 275.8

PM7_Electron_Affinity_ev 0.089

PM7_Ionization_Energy_ev 8.324

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -4.2065

PM7_Electronigativity_ev 4.2065

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 2.148711870066788

OPENEYE_Name 9-isobutyl-~{N},~{N}-dimethyl-purin-6-amine

SMILES c1nc2c(c(n1)N(C)C)ncn2CC(C)C

Canonical_SMILES CC(Cn1cnc2c1ncnc2N(C)C)C

InChI 1/C11H17N5/c1-8(2)5-16-7-14-9-10(15(3)4)12-6-13-11(9)16/h6-8H,5H2,1-4H3

InChI_3D 1S/C11H17N5/c1-8(2)5-16-7-14-9-10(15(3)4)12-6-13-11(9)16/h6-8H,5H2,1-4H3

AuxInfo 1/0/N:6,7,8,9,10,1,2,11,3,5,4,13,12,14,16,15/E:(1,2)(3,4)/rA:33nCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;s6s7s10;d1s4;s1d5;d2s3;s2s4s10;s5s8s9;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.3948,-3.4195,0;2.7527,-4.6795,0;.866,1.5,0;-.866,1.5,0;2.1348,-2.7774,0;2.4437,-3.7284,0;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;3.5493,-3.895,0;3.2403,-2.9439,0;3.8703,-3.265,0;3.2282,-4.525,0;2.2772,-4.834,0;2.9072,-5.1551,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.9682,-3.8829,0;

Duplicates CHEMBL107890

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107890.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107890.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107890.sdf

Formula	C₁₁H₁₇N₅
MW	219.29
InChIKey	ALKYOUVXQILADL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
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	1.64
logP	1.5483
PSA	46.84
MR	65.213
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.35828
PM7_Total_Energy_ev	-2511.02129
PM7_Electronic_Energy_ev	-16990.21243
PM7_Dipole_Debye	2.23032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.324
PM7_LUMO_Energy_ev	-0.089
PM7_COSMO_Area_square_ang	255.5
PM7_COSMO_Volue_cubic_ang	275.8
PM7_Electron_Affinity_ev	0.089
PM7_Ionization_Energy_ev	8.324
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-4.2065
PM7_Electronigativity_ev	4.2065
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	2.148711870066788
OPENEYE_Name	9-isobutyl-~{N},~{N}-dimethyl-purin-6-amine
SMILES	c1nc2c(c(n1)N(C)C)ncn2CC(C)C
Canonical_SMILES	CC(Cn1cnc2c1ncnc2N(C)C)C
InChI	1/C11H17N5/c1-8(2)5-16-7-14-9-10(15(3)4)12-6-13-11(9)16/h6-8H,5H2,1-4H3
InChI_3D	1S/C11H17N5/c1-8(2)5-16-7-14-9-10(15(3)4)12-6-13-11(9)16/h6-8H,5H2,1-4H3
AuxInfo	1/0/N:6,7,8,9,10,1,2,11,3,5,4,13,12,14,16,15/E:(1,2)(3,4)/rA:33nCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;s6s7s10;d1s4;s1d5;d2s3;s2s4s10;s5s8s9;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.3948,-3.4195,0;2.7527,-4.6795,0;.866,1.5,0;-.866,1.5,0;2.1348,-2.7774,0;2.4437,-3.7284,0;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;3.5493,-3.895,0;3.2403,-2.9439,0;3.8703,-3.265,0;3.2282,-4.525,0;2.2772,-4.834,0;2.9072,-5.1551,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.9682,-3.8829,0;
Duplicates	CHEMBL107890
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107890.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107890.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107890.sdf