CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107721 (8259)

Formula C₁₃H₁₇N₅

MW 243.31

InChIKey HPSWBKATWNLDHR-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.1312

PSA 55.63

MR 70.5047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.62392

PM7_Total_Energy_ev -2754.88016

PM7_Electronic_Energy_ev -18792.87406

PM7_Dipole_Debye 2.09075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 287.91

PM7_COSMO_Volue_cubic_ang 306.01

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 8.42

PM7_Global_Hardness_ev 4.21

PM7_Global_Softness_ev 0.2375296912114014

PM7_Chemical_Potential_ev -4.439

PM7_Electronigativity_ev 4.439

PM7_Back_Donation_Energy_ev -1.0525

PM7_Electrophilicity_ev 2.3402281472684083

OPENEYE_Name ~{N},9-bis(cyclopropylmethyl)purin-6-amine

SMILES c1nc2c(c(n1)NCC3CC3)ncn2CC4CC4

Canonical_SMILES c1nc(NCC2CC2)c2c(n1)n(cn2)CC1CC1

InChI 1/C13H17N5/c1-2-9(1)5-14-12-11-13(16-7-15-12)18(8-17-11)6-10-3-4-10/h7-10H,1-6H2,(H,14,15,16)/f/h14H

InChI_3D 1S/C13H17N5/c1-2-9(1)5-14-12-11-13(16-7-15-12)18(8-17-11)6-10-3-4-10/h7-10H,1-6H2,(H,14,15,16)

AuxInfo 1/1/N:8,9,6,7,13,12,1,2,11,10,3,5,4,18,15,14,16,17/E:(1,2)(3,4)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;s6s7;s8s9;s10;s11;d1s4;s1d5;d2s3;s2s4s12;s5s13;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s18;/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;-2.0396,3.3167,0;-3.0245,3.1434,0;2.6755,-4.4417,0;-2.3816,2.375,0;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;-2.0396,3.8167,0;-1.5472,3.2301,0;-3.4577,2.8939,0;-3.1951,3.6134,0;3.1707,-4.3725,0;-2.7032,1.9922,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;

Duplicates CHEMBL107721

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107721.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107721.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107721.sdf

Formula	C₁₃H₁₇N₅
MW	243.31
InChIKey	HPSWBKATWNLDHR-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.1312
PSA	55.63
MR	70.5047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.62392
PM7_Total_Energy_ev	-2754.88016
PM7_Electronic_Energy_ev	-18792.87406
PM7_Dipole_Debye	2.09075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	287.91
PM7_COSMO_Volue_cubic_ang	306.01
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	8.42
PM7_Global_Hardness_ev	4.21
PM7_Global_Softness_ev	0.2375296912114014
PM7_Chemical_Potential_ev	-4.439
PM7_Electronigativity_ev	4.439
PM7_Back_Donation_Energy_ev	-1.0525
PM7_Electrophilicity_ev	2.3402281472684083
OPENEYE_Name	~{N},9-bis(cyclopropylmethyl)purin-6-amine
SMILES	c1nc2c(c(n1)NCC3CC3)ncn2CC4CC4
Canonical_SMILES	c1nc(NCC2CC2)c2c(n1)n(cn2)CC1CC1
InChI	1/C13H17N5/c1-2-9(1)5-14-12-11-13(16-7-15-12)18(8-17-11)6-10-3-4-10/h7-10H,1-6H2,(H,14,15,16)/f/h14H
InChI_3D	1S/C13H17N5/c1-2-9(1)5-14-12-11-13(16-7-15-12)18(8-17-11)6-10-3-4-10/h7-10H,1-6H2,(H,14,15,16)
AuxInfo	1/1/N:8,9,6,7,13,12,1,2,11,10,3,5,4,18,15,14,16,17/E:(1,2)(3,4)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;s6s7;s8s9;s10;s11;d1s4;s1d5;d2s3;s2s4s12;s5s13;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s18;/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;-2.0396,3.3167,0;-3.0245,3.1434,0;2.6755,-4.4417,0;-2.3816,2.375,0;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;-2.0396,3.8167,0;-1.5472,3.2301,0;-3.4577,2.8939,0;-3.1951,3.6134,0;3.1707,-4.3725,0;-2.7032,1.9922,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;
Duplicates	CHEMBL107721
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107721.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107721.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107721.sdf