CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102789 (2904)

Formula C₁₄H₁₄ClN₅

MW 287.75

InChIKey YGQCUGDWZKQQTK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

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 2.8

logP 3.8772

PSA 55.63

MR 80.7527

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.48247

PM7_Total_Energy_ev -3105.68515

PM7_Electronic_Energy_ev -21262.26205

PM7_Dipole_Debye 5.84116

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 303.94

PM7_COSMO_Volue_cubic_ang 329.42

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -4.829

PM7_Electronigativity_ev 4.829

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 2.988113915940543

OPENEYE_Name ~{N}-(3-chlorophenyl)-9-isopropyl-purin-6-amine

SMILES c1cc(cc(c1)Cl)Nc2c3c(ncn2)n(cn3)C(C)C

Canonical_SMILES Clc1cccc(c1)Nc1ncnc2c1ncn2C(C)C

InChI 1/C14H14ClN5/c1-9(2)20-8-18-12-13(16-7-17-14(12)20)19-11-5-3-4-10(15)6-11/h3-9H,1-2H3,(H,16,17,19)/f/h19H

InChI_3D 1S/C14H14ClN5/c1-9(2)20-8-18-12-13(16-7-17-14(12)20)19-11-5-3-4-10(15)6-11/h3-9H,1-2H3,(H,16,17,19)

AuxInfo 1/1/N:12,13,1,3,2,4,5,6,14,9,8,7,11,10,20,16,15,17,19,18/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d7;s7;;;s12s13;d5s10;s5d11;d6s7;s6s10s14;s8s11;s9;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s19;/rC:-1.7313,3.0038,0;-.8675,2.5,0;-2.6026,2.5025,0;-1.7373,.9987,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;-2.61,1.4974,0;.868,-1.515,0;;1.4154,-3.7996,0;3.3176,-3.1817,0;2.3665,-3.4907,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-3.4767,.9986,0;-1.7299,3.5038,0;-.4341,2.7494,0;-3.0345,2.7544,0;-1.7365,.4987,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;2.521,-3.9662,0;.433,1.25,0;

Duplicates CHEMBL102789

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102789.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102789.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102789.sdf

Formula	C₁₄H₁₄ClN₅
MW	287.75
InChIKey	YGQCUGDWZKQQTK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
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	2.8
logP	3.8772
PSA	55.63
MR	80.7527
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.48247
PM7_Total_Energy_ev	-3105.68515
PM7_Electronic_Energy_ev	-21262.26205
PM7_Dipole_Debye	5.84116
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	303.94
PM7_COSMO_Volue_cubic_ang	329.42
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-4.829
PM7_Electronigativity_ev	4.829
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	2.988113915940543
OPENEYE_Name	~{N}-(3-chlorophenyl)-9-isopropyl-purin-6-amine
SMILES	c1cc(cc(c1)Cl)Nc2c3c(ncn2)n(cn3)C(C)C
Canonical_SMILES	Clc1cccc(c1)Nc1ncnc2c1ncn2C(C)C
InChI	1/C14H14ClN5/c1-9(2)20-8-18-12-13(16-7-17-14(12)20)19-11-5-3-4-10(15)6-11/h3-9H,1-2H3,(H,16,17,19)/f/h19H
InChI_3D	1S/C14H14ClN5/c1-9(2)20-8-18-12-13(16-7-17-14(12)20)19-11-5-3-4-10(15)6-11/h3-9H,1-2H3,(H,16,17,19)
AuxInfo	1/1/N:12,13,1,3,2,4,5,6,14,9,8,7,11,10,20,16,15,17,19,18/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d7;s7;;;s12s13;d5s10;s5d11;d6s7;s6s10s14;s8s11;s9;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s19;/rC:-1.7313,3.0038,0;-.8675,2.5,0;-2.6026,2.5025,0;-1.7373,.9987,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;-2.61,1.4974,0;.868,-1.515,0;;1.4154,-3.7996,0;3.3176,-3.1817,0;2.3665,-3.4907,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-3.4767,.9986,0;-1.7299,3.5038,0;-.4341,2.7494,0;-3.0345,2.7544,0;-1.7365,.4987,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;2.521,-3.9662,0;.433,1.25,0;
Duplicates	CHEMBL102789
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102789.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102789.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102789.sdf