CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102871_p0 (2981)

Formula C₂₀H₂₆ClN₇

MW 399.93

InChIKey AUZUZIZPNYPPHU-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 5.3323

PSA 93.68

MR 114.687

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.64118

PM7_Total_Energy_ev -4377.7537

PM7_Electronic_Energy_ev -38450.24756

PM7_Dipole_Debye 4.71466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.459

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 403.35

PM7_COSMO_Volue_cubic_ang 483.72

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 8.459

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -4.5515

PM7_Electronigativity_ev 4.5515

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 2.6508192258477288

OPENEYE_Name ~{N}2-(4-aminocyclohexyl)-~{N}6-(3-chlorophenyl)-9-isopropyl-purine-2,6-diamine

SMILES c1cc(cc(c1)Cl)Nc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C(C)C

Canonical_SMILES N[C@@H]1CC[C@H](CC1)Nc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C

InChI 1/C20H26ClN7/c1-12(2)28-11-23-17-18(24-16-5-3-4-13(21)10-16)26-20(27-19(17)28)25-15-8-6-14(22)7-9-15/h3-5,10-12,14-15H,6-9,22H2,1-2H3,(H2,24,25,26,27)/f/h24-25H

InChI_3D 1S/C20H26ClN7/c1-12(2)28-11-23-17-18(24-16-5-3-4-13(21)10-16)26-20(27-19(17)28)25-15-8-6-14(22)7-9-15/h3-5,10-12,14-15H,6-9,22H2,1-2H3,(H2,24,25,26,27)/t14-,15-

AuxInfo 1/1/N:18,19,1,3,2,12,13,14,15,4,5,20,8,16,17,7,6,10,9,11,28,25,21,26,27,23,22,24/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;;s12;s13;s12s13;s14s15;;;s18s19;d5s6;s9d11;d10s11;s5s9s20;s16;s7s10;s11s17;s8;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s25;s25;s26;s27;/rC:-1.7313,3.0038,0;-.8675,2.5,0;-2.6026,2.5025,0;-1.7373,.9987,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;-2.61,1.4974,0;.868,-1.515,0;;-.868,-1.5137,0;-3.3682,-4.3653,0;-2.0398,-5.4813,0;-2.7217,-3.5957,0;-1.3932,-4.7116,0;-3.024,-5.3042,0;-1.7309,-3.7649,0;1.4154,-3.7996,0;3.3176,-3.1817,0;2.3665,-3.4907,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-3.0267,-7.0542,0;0,1,0;-1.7333,-2.0149,0;-3.4767,.9986,0;-1.7299,3.5038,0;-.4341,2.7494,0;-3.0345,2.7544,0;-1.7365,.4987,0;2.9178,-1.0115,0;-3.8009,-4.6159,0;-3.6898,-3.9824,0;-1.6071,-5.732,0;-2.212,-5.9507,0;-3.155,-3.3463,0;-2.5522,-3.1252,0;-.9591,-4.4636,0;-1.0728,-5.0955,0;-3.5164,-5.3913,0;-1.2382,-3.6793,0;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;-2.5941,-7.3049,0;-3.4601,-7.3036,0;.433,1.25,0;-2.1667,-1.7655,0;

Duplicates CHEMBL102871_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102871_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102871_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102871_p0.sdf

Formula	C₂₀H₂₆ClN₇
MW	399.93
InChIKey	AUZUZIZPNYPPHU-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	5.3323
PSA	93.68
MR	114.687
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.64118
PM7_Total_Energy_ev	-4377.7537
PM7_Electronic_Energy_ev	-38450.24756
PM7_Dipole_Debye	4.71466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.459
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	403.35
PM7_COSMO_Volue_cubic_ang	483.72
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	8.459
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-4.5515
PM7_Electronigativity_ev	4.5515
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	2.6508192258477288
OPENEYE_Name	~{N}2-(4-aminocyclohexyl)-~{N}6-(3-chlorophenyl)-9-isopropyl-purine-2,6-diamine
SMILES	c1cc(cc(c1)Cl)Nc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C(C)C
Canonical_SMILES	N[C@@H]1CC[C@H](CC1)Nc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C
InChI	1/C20H26ClN7/c1-12(2)28-11-23-17-18(24-16-5-3-4-13(21)10-16)26-20(27-19(17)28)25-15-8-6-14(22)7-9-15/h3-5,10-12,14-15H,6-9,22H2,1-2H3,(H2,24,25,26,27)/f/h24-25H
InChI_3D	1S/C20H26ClN7/c1-12(2)28-11-23-17-18(24-16-5-3-4-13(21)10-16)26-20(27-19(17)28)25-15-8-6-14(22)7-9-15/h3-5,10-12,14-15H,6-9,22H2,1-2H3,(H2,24,25,26,27)/t14-,15-
AuxInfo	1/1/N:18,19,1,3,2,12,13,14,15,4,5,20,8,16,17,7,6,10,9,11,28,25,21,26,27,23,22,24/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;;s12;s13;s12s13;s14s15;;;s18s19;d5s6;s9d11;d10s11;s5s9s20;s16;s7s10;s11s17;s8;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s25;s25;s26;s27;/rC:-1.7313,3.0038,0;-.8675,2.5,0;-2.6026,2.5025,0;-1.7373,.9987,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;-2.61,1.4974,0;.868,-1.515,0;;-.868,-1.5137,0;-3.3682,-4.3653,0;-2.0398,-5.4813,0;-2.7217,-3.5957,0;-1.3932,-4.7116,0;-3.024,-5.3042,0;-1.7309,-3.7649,0;1.4154,-3.7996,0;3.3176,-3.1817,0;2.3665,-3.4907,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-3.0267,-7.0542,0;0,1,0;-1.7333,-2.0149,0;-3.4767,.9986,0;-1.7299,3.5038,0;-.4341,2.7494,0;-3.0345,2.7544,0;-1.7365,.4987,0;2.9178,-1.0115,0;-3.8009,-4.6159,0;-3.6898,-3.9824,0;-1.6071,-5.732,0;-2.212,-5.9507,0;-3.155,-3.3463,0;-2.5522,-3.1252,0;-.9591,-4.4636,0;-1.0728,-5.0955,0;-3.5164,-5.3913,0;-1.2382,-3.6793,0;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;-2.5941,-7.3049,0;-3.4601,-7.3036,0;.433,1.25,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL102871_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102871_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102871_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102871_p0.sdf