CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108254 (8822)

Formula C₁₂H₁₇N₅

MW 231.3

InChIKey KNKCNNGWWCPEDM-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 4

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 1.77

logP 2.1312

PSA 55.63

MR 67.8117

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.46044

PM7_Total_Energy_ev -2633.09911

PM7_Electronic_Energy_ev -17576.98877

PM7_Dipole_Debye 2.01813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 277.24

PM7_COSMO_Volue_cubic_ang 291.22

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 2.328698788022814

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

SMILES c1nc2c(c(n1)NCCC)ncn2CC3CC3

Canonical_SMILES CCCNc1ncnc2c1ncn2CC1CC1

InChI 1/C12H17N5/c1-2-5-13-11-10-12(15-7-14-11)17(8-16-10)6-9-3-4-9/h7-9H,2-6H2,1H3,(H,13,14,15)/f/h13H

InChI_3D 1S/C12H17N5/c1-2-5-13-11-10-12(15-7-14-11)17(8-16-10)6-9-3-4-9/h7-9H,2-6H2,1H3,(H,13,14,15)

AuxInfo 1/1/N:9,11,6,7,12,10,1,2,8,3,5,4,17,14,13,15,16/E:(3,4)/F:m/E:m/rA:34nCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;s8;s9;s11;d1s4;s1d5;d2s3;s2s4s10;s5s12;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s17;/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;-2.5981,2.5,0;2.1348,-2.7774,0;-1.7321,2,0;-.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;-2.8481,2.067,0;-2.3481,2.933,0;-3.0311,2.75,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;

Duplicates CHEMBL108254

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108254.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108254.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108254.sdf

Formula	C₁₂H₁₇N₅
MW	231.3
InChIKey	KNKCNNGWWCPEDM-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	4
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	1.77
logP	2.1312
PSA	55.63
MR	67.8117
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.46044
PM7_Total_Energy_ev	-2633.09911
PM7_Electronic_Energy_ev	-17576.98877
PM7_Dipole_Debye	2.01813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	277.24
PM7_COSMO_Volue_cubic_ang	291.22
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	2.328698788022814
OPENEYE_Name	9-(cyclopropylmethyl)-~{N}-propyl-purin-6-amine
SMILES	c1nc2c(c(n1)NCCC)ncn2CC3CC3
Canonical_SMILES	CCCNc1ncnc2c1ncn2CC1CC1
InChI	1/C12H17N5/c1-2-5-13-11-10-12(15-7-14-11)17(8-16-10)6-9-3-4-9/h7-9H,2-6H2,1H3,(H,13,14,15)/f/h13H
InChI_3D	1S/C12H17N5/c1-2-5-13-11-10-12(15-7-14-11)17(8-16-10)6-9-3-4-9/h7-9H,2-6H2,1H3,(H,13,14,15)
AuxInfo	1/1/N:9,11,6,7,12,10,1,2,8,3,5,4,17,14,13,15,16/E:(3,4)/F:m/E:m/rA:34nCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;s8;s9;s11;d1s4;s1d5;d2s3;s2s4s10;s5s12;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s17;/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;-2.5981,2.5,0;2.1348,-2.7774,0;-1.7321,2,0;-.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;-2.8481,2.067,0;-2.3481,2.933,0;-3.0311,2.75,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;
Duplicates	CHEMBL108254
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108254.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108254.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108254.sdf