CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109892 (10670)

Formula C₁₃H₁₉N₅

MW 245.33

InChIKey MZBZSZRPCVBNOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

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 2.19

logP 2.0809

PSA 46.84

MR 72.713

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.13072

PM7_Total_Energy_ev -2782.81519

PM7_Electronic_Energy_ev -19901.45694

PM7_Dipole_Debye 2.21262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.336

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 285.05

PM7_COSMO_Volue_cubic_ang 314.99

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 8.336

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -4.2145

PM7_Electronigativity_ev 4.2145

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 2.1547992539124103

OPENEYE_Name 9-(cyclopropylmethyl)-~{N}-isopropyl-~{N}-methyl-purin-6-amine

SMILES c1nc2c(c(n1)N(C)C(C)C)ncn2CC3CC3

Canonical_SMILES CC(N(c1ncnc2c1ncn2CC1CC1)C)C

InChI 1/C13H19N5/c1-9(2)17(3)12-11-13(15-7-14-12)18(8-16-11)6-10-4-5-10/h7-10H,4-6H2,1-3H3

InChI_3D 1S/C13H19N5/c1-9(2)17(3)12-11-13(15-7-14-12)18(8-16-11)6-10-4-5-10/h7-10H,4-6H2,1-3H3

AuxInfo 1/0/N:9,10,11,6,7,12,1,2,13,8,3,5,4,15,14,16,18,17/E:(1,2)(4,5)/rA:37nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;;;s8;s9s10;d1s4;s1d5;d2s3;s2s4s12;s5s11s13;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.7912,-4.9127,0;2.639,-5.443,0;2.6755,-4.4417,0;-1.366,.634,0;-.366,2.366,0;.866,1.5,0;2.1348,-2.7774,0;-.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;1.4566,-5.2843,0;1.4832,-4.5188,0;3.128,-5.5475,0;2.4513,-5.9064,0;3.1707,-4.3725,0;-1.799,.884,0;-.933,.384,0;-1.616,.201,0;.067,2.116,0;-.799,2.616,0;-.116,2.799,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.299,1.75,0;

Duplicates CHEMBL109892

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109892.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109892.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109892.sdf

Formula	C₁₃H₁₉N₅
MW	245.33
InChIKey	MZBZSZRPCVBNOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
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	2.19
logP	2.0809
PSA	46.84
MR	72.713
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.13072
PM7_Total_Energy_ev	-2782.81519
PM7_Electronic_Energy_ev	-19901.45694
PM7_Dipole_Debye	2.21262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.336
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	285.05
PM7_COSMO_Volue_cubic_ang	314.99
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	8.336
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-4.2145
PM7_Electronigativity_ev	4.2145
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	2.1547992539124103
OPENEYE_Name	9-(cyclopropylmethyl)-~{N}-isopropyl-~{N}-methyl-purin-6-amine
SMILES	c1nc2c(c(n1)N(C)C(C)C)ncn2CC3CC3
Canonical_SMILES	CC(N(c1ncnc2c1ncn2CC1CC1)C)C
InChI	1/C13H19N5/c1-9(2)17(3)12-11-13(15-7-14-12)18(8-16-11)6-10-4-5-10/h7-10H,4-6H2,1-3H3
InChI_3D	1S/C13H19N5/c1-9(2)17(3)12-11-13(15-7-14-12)18(8-16-11)6-10-4-5-10/h7-10H,4-6H2,1-3H3
AuxInfo	1/0/N:9,10,11,6,7,12,1,2,13,8,3,5,4,15,14,16,18,17/E:(1,2)(4,5)/rA:37nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;;;s8;s9s10;d1s4;s1d5;d2s3;s2s4s12;s5s11s13;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.7912,-4.9127,0;2.639,-5.443,0;2.6755,-4.4417,0;-1.366,.634,0;-.366,2.366,0;.866,1.5,0;2.1348,-2.7774,0;-.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;1.4566,-5.2843,0;1.4832,-4.5188,0;3.128,-5.5475,0;2.4513,-5.9064,0;3.1707,-4.3725,0;-1.799,.884,0;-.933,.384,0;-1.616,.201,0;.067,2.116,0;-.799,2.616,0;-.116,2.799,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.299,1.75,0;
Duplicates	CHEMBL109892
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109892.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109892.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109892.sdf