CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198461_p0 (2541386)

Formula C₂₆H₃₉N₉

MW 477.65

InChIKey GSQNTGGWLBUZMI-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 6.1372

PSA 131.73

MR 143.611

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.17809

PM7_Total_Energy_ev -5395.57885

PM7_Electronic_Energy_ev -52405.04294

PM7_Dipole_Debye 1.21066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.51

PM7_LUMO_Energy_ev -0.136

PM7_COSMO_Area_square_ang 516.82

PM7_COSMO_Volue_cubic_ang 605.02

PM7_Electron_Affinity_ev 0.136

PM7_Ionization_Energy_ev 7.51

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -3.823

PM7_Electronigativity_ev 3.823

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 1.9820082723081096

OPENEYE_Name ~{N}6-[4-(4-aminobutylamino)phenyl]-~{N}2-(4-aminocyclohexyl)-9-cyclopentyl-purine-2,6-diamine

SMILES c1cc(ccc1Nc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C5CCCC5)NCCCCN

Canonical_SMILES NCCCCNc1ccc(cc1)Nc1nc(N[C@@H]2CC[C@H](CC2)N)nc2c1ncn2C1CCCC1

InChI 1/C26H39N9/c27-15-3-4-16-29-19-11-13-20(14-12-19)31-24-23-25(35(17-30-23)22-5-1-2-6-22)34-26(33-24)32-21-9-7-18(28)8-10-21/h11-14,17-18,21-22,29H,1-10,15-16,27-28H2,(H2,31,32,33,34)/f/h31-32H

InChI_3D 1S/C26H39N9/c27-15-3-4-16-29-19-11-13-20(14-12-19)31-24-23-25(35(17-30-23)22-5-1-2-6-22)34-26(33-24)32-21-9-7-18(28)8-10-21/h11-14,17-18,21-22,29H,1-10,15-16,27-28H2,(H2,31,32,33,34)/t18-,21-

AuxInfo 1/1/N:12,13,23,24,14,15,16,17,18,19,3,4,1,2,25,26,5,21,8,7,22,20,6,10,9,11,32,31,34,27,33,35,29,28,30/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;s12;s13;;;s16;s17;s14s15;s16s17;s18s19;;s23;s23;s24;d5s6;s9d11;d10s11;s5s9s20;s21;s25;s7s10;s8s26;s11s22;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;s31;s32;s32;s33;s34;s35;/rC:-.8631,2.5,0;-1.7306,.9975,0;-1.7337,3.0026,0;-2.6012,1.5001,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;-2.6071,2.5052,0;.868,-1.515,0;;-.868,-1.5137,0;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;-3.3682,-4.3653,0;-2.0398,-5.4813,0;-2.7217,-3.5957,0;-1.3932,-4.7116,0;2.3665,-3.4907,0;-3.024,-5.3042,0;-1.7309,-3.7649,0;-3.4731,6.0052,0;-3.4731,5.0052,0;-3.4731,7.0052,0;-3.4731,4.0052,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-3.0267,-7.0542,0;-3.4731,8.0052,0;0,1,0;-3.4731,3.0052,0;-1.7333,-2.0149,0;-.4297,2.7494,0;-1.7299,.4975,0;-1.7322,3.5026,0;-3.0334,1.2488,0;2.9178,-1.0115,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;-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;2.8229,-3.2864,0;-3.5164,-5.3913,0;-1.2382,-3.6793,0;-2.9731,6.0052,0;-3.9731,6.0052,0;-3.9731,5.0052,0;-2.9731,5.0052,0;-2.9731,7.0052,0;-3.9731,7.0052,0;-3.9731,4.0052,0;-2.9731,4.0052,0;-2.5941,-7.3049,0;-3.4601,-7.3036,0;-3.0401,8.2552,0;-3.9061,8.2552,0;.433,1.25,0;-3.9061,2.7552,0;-2.1667,-1.7655,0;

Duplicates CHEMBL5198461_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198461_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198461_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198461_p0.sdf

Formula	C₂₆H₃₉N₉
MW	477.65
InChIKey	GSQNTGGWLBUZMI-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	6.1372
PSA	131.73
MR	143.611
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.17809
PM7_Total_Energy_ev	-5395.57885
PM7_Electronic_Energy_ev	-52405.04294
PM7_Dipole_Debye	1.21066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.51
PM7_LUMO_Energy_ev	-0.136
PM7_COSMO_Area_square_ang	516.82
PM7_COSMO_Volue_cubic_ang	605.02
PM7_Electron_Affinity_ev	0.136
PM7_Ionization_Energy_ev	7.51
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-3.823
PM7_Electronigativity_ev	3.823
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	1.9820082723081096
OPENEYE_Name	~{N}6-[4-(4-aminobutylamino)phenyl]-~{N}2-(4-aminocyclohexyl)-9-cyclopentyl-purine-2,6-diamine
SMILES	c1cc(ccc1Nc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C5CCCC5)NCCCCN
Canonical_SMILES	NCCCCNc1ccc(cc1)Nc1nc(N[C@@H]2CC[C@H](CC2)N)nc2c1ncn2C1CCCC1
InChI	1/C26H39N9/c27-15-3-4-16-29-19-11-13-20(14-12-19)31-24-23-25(35(17-30-23)22-5-1-2-6-22)34-26(33-24)32-21-9-7-18(28)8-10-21/h11-14,17-18,21-22,29H,1-10,15-16,27-28H2,(H2,31,32,33,34)/f/h31-32H
InChI_3D	1S/C26H39N9/c27-15-3-4-16-29-19-11-13-20(14-12-19)31-24-23-25(35(17-30-23)22-5-1-2-6-22)34-26(33-24)32-21-9-7-18(28)8-10-21/h11-14,17-18,21-22,29H,1-10,15-16,27-28H2,(H2,31,32,33,34)/t18-,21-
AuxInfo	1/1/N:12,13,23,24,14,15,16,17,18,19,3,4,1,2,25,26,5,21,8,7,22,20,6,10,9,11,32,31,34,27,33,35,29,28,30/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;s12;s13;;;s16;s17;s14s15;s16s17;s18s19;;s23;s23;s24;d5s6;s9d11;d10s11;s5s9s20;s21;s25;s7s10;s8s26;s11s22;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;s31;s32;s32;s33;s34;s35;/rC:-.8631,2.5,0;-1.7306,.9975,0;-1.7337,3.0026,0;-2.6012,1.5001,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;-2.6071,2.5052,0;.868,-1.515,0;;-.868,-1.5137,0;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;-3.3682,-4.3653,0;-2.0398,-5.4813,0;-2.7217,-3.5957,0;-1.3932,-4.7116,0;2.3665,-3.4907,0;-3.024,-5.3042,0;-1.7309,-3.7649,0;-3.4731,6.0052,0;-3.4731,5.0052,0;-3.4731,7.0052,0;-3.4731,4.0052,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-3.0267,-7.0542,0;-3.4731,8.0052,0;0,1,0;-3.4731,3.0052,0;-1.7333,-2.0149,0;-.4297,2.7494,0;-1.7299,.4975,0;-1.7322,3.5026,0;-3.0334,1.2488,0;2.9178,-1.0115,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;-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;2.8229,-3.2864,0;-3.5164,-5.3913,0;-1.2382,-3.6793,0;-2.9731,6.0052,0;-3.9731,6.0052,0;-3.9731,5.0052,0;-2.9731,5.0052,0;-2.9731,7.0052,0;-3.9731,7.0052,0;-3.9731,4.0052,0;-2.9731,4.0052,0;-2.5941,-7.3049,0;-3.4601,-7.3036,0;-3.0401,8.2552,0;-3.9061,8.2552,0;.433,1.25,0;-3.9061,2.7552,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL5198461_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198461_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198461_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198461_p0.sdf