CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108234 (8799)

Formula C₁₅H₁₅N₅

MW 265.32

InChIKey HTGMCQKPMYKHPB-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

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 2.02

logP 3.0529

PSA 55.63

MR 78.4357

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.0818

PM7_Total_Energy_ev -2973.79247

PM7_Electronic_Energy_ev -20640.53653

PM7_Dipole_Debye 3.51649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 297.32

PM7_COSMO_Volue_cubic_ang 320.4

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.770821834625323

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

SMILES c1ccc(cc1)Nc2c3c(ncn2)n(cn3)CC4CC4

Canonical_SMILES c1ccc(cc1)Nc1ncnc2c1ncn2CC1CC1

InChI 1/C15H15N5/c1-2-4-12(5-3-1)19-14-13-15(17-9-16-14)20(10-18-13)8-11-6-7-11/h1-5,9-11H,6-8H2,(H,16,17,19)/f/h19H

InChI_3D 1S/C15H15N5/c1-2-4-12(5-3-1)19-14-13-15(17-9-16-14)20(10-18-13)8-11-6-7-11/h1-5,9-11H,6-8H2,(H,16,17,19)

AuxInfo 1/1/N:1,2,3,4,5,12,13,15,6,7,14,9,8,11,10,17,16,18,20,19/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d8;s8;;s12;s12s13;s14;d6s10;s6d11;d7s8;s7s10s15;s9s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15;s15;s20;/rC:-2.6071,2.5052,0;-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;1.7912,-4.9127,0;2.639,-5.443,0;2.6755,-4.4417,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-3.0401,2.7552,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;-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;1.6592,-2.9319,0;2.6103,-2.6229,0;.433,1.25,0;

Duplicates CHEMBL108234

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108234.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108234.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108234.sdf

Formula	C₁₅H₁₅N₅
MW	265.32
InChIKey	HTGMCQKPMYKHPB-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
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	2.02
logP	3.0529
PSA	55.63
MR	78.4357
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.0818
PM7_Total_Energy_ev	-2973.79247
PM7_Electronic_Energy_ev	-20640.53653
PM7_Dipole_Debye	3.51649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	297.32
PM7_COSMO_Volue_cubic_ang	320.4
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.770821834625323
OPENEYE_Name	9-(cyclopropylmethyl)-~{N}-phenyl-purin-6-amine
SMILES	c1ccc(cc1)Nc2c3c(ncn2)n(cn3)CC4CC4
Canonical_SMILES	c1ccc(cc1)Nc1ncnc2c1ncn2CC1CC1
InChI	1/C15H15N5/c1-2-4-12(5-3-1)19-14-13-15(17-9-16-14)20(10-18-13)8-11-6-7-11/h1-5,9-11H,6-8H2,(H,16,17,19)/f/h19H
InChI_3D	1S/C15H15N5/c1-2-4-12(5-3-1)19-14-13-15(17-9-16-14)20(10-18-13)8-11-6-7-11/h1-5,9-11H,6-8H2,(H,16,17,19)
AuxInfo	1/1/N:1,2,3,4,5,12,13,15,6,7,14,9,8,11,10,17,16,18,20,19/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d8;s8;;s12;s12s13;s14;d6s10;s6d11;d7s8;s7s10s15;s9s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15;s15;s20;/rC:-2.6071,2.5052,0;-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;1.7912,-4.9127,0;2.639,-5.443,0;2.6755,-4.4417,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-3.0401,2.7552,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;-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;1.6592,-2.9319,0;2.6103,-2.6229,0;.433,1.25,0;
Duplicates	CHEMBL108234
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108234.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108234.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108234.sdf