CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198461_p7 (2541387)

Formula C₂₆H₄₁N₉

MW 479.67

InChIKey GSQNTGGWLBUZMI-PBWUJYKBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.303

PSA 134.97

MR 146.126

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 396.291

PM7_Total_Energy_ev -5408.38772

PM7_Electronic_Energy_ev -53124.37479

PM7_Dipole_Debye 35.63228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.762

PM7_LUMO_Energy_ev -5.051

PM7_COSMO_Area_square_ang 520.91

PM7_COSMO_Volue_cubic_ang 606.76

PM7_Electron_Affinity_ev 5.051

PM7_Ionization_Energy_ev 10.762

PM7_Energy_Gap_ev 5.711

PM7_Global_Hardness_ev 2.8555

PM7_Global_Softness_ev 0.35020136578532657

PM7_Chemical_Potential_ev -7.9065

PM7_Electronigativity_ev 7.9065

PM7_Back_Donation_Energy_ev -0.713875

PM7_Electrophilicity_ev 10.946023857468044

OPENEYE_Name [4-[[6-[4-(4-azaniumylbutylamino)anilino]-9-cyclopentyl-purin-2-yl]amino]cyclohexyl]ammonium

SMILES c1cc(ccc1Nc2c3c(nc(n2)NC4CCC(CC4)[NH3+])n(cn3)C5CCCC5)NCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCNc1ccc(cc1)Nc1nc(N[C@@H]2CC[C@H](CC2)[NH3+])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)/p+2/fC26H41N9/h27-28,31-32H/q+2

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)/p+2/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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+NNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;/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;-4.5845,-3.0136,0;-4.8916,-1.306,0;-3.5952,-2.8357,0;-3.9022,-1.1281,0;2.3665,-3.4907,0;-5.2277,-2.2478,0;-3.249,-1.892,0;-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;-6.747,-1.3794,0;-3.4731,8.0052,0;0,1,0;-3.4731,3.0052,0;-2.3823,-2.3908,0;-.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;-5.0172,-3.2642,0;-4.4124,-3.483,0;-4.8937,-.806,0;-5.3844,-1.2217,0;-3.5945,-3.3357,0;-3.1029,-2.9228,0;-3.4711,-.8749,0;-4.0758,-.6591,0;2.8229,-3.2864,0;-5.5482,-2.6316,0;-2.9297,-1.5073,0;-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;-6.4989,-.9453,0;-6.9952,-1.8135,0;-2.9731,8.0052,0;-3.9731,8.0052,0;.433,1.25,0;-3.9061,2.7552,0;-2.3816,-2.8908,0;-7.1811,-1.1313,0;-3.4731,8.5052,0;

Duplicates CHEMBL5198461_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198461_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198461_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198461_p7.sdf

Formula	C₂₆H₄₁N₉
MW	479.67
InChIKey	GSQNTGGWLBUZMI-PBWUJYKBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.303
PSA	134.97
MR	146.126
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	396.291
PM7_Total_Energy_ev	-5408.38772
PM7_Electronic_Energy_ev	-53124.37479
PM7_Dipole_Debye	35.63228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.762
PM7_LUMO_Energy_ev	-5.051
PM7_COSMO_Area_square_ang	520.91
PM7_COSMO_Volue_cubic_ang	606.76
PM7_Electron_Affinity_ev	5.051
PM7_Ionization_Energy_ev	10.762
PM7_Energy_Gap_ev	5.711
PM7_Global_Hardness_ev	2.8555
PM7_Global_Softness_ev	0.35020136578532657
PM7_Chemical_Potential_ev	-7.9065
PM7_Electronigativity_ev	7.9065
PM7_Back_Donation_Energy_ev	-0.713875
PM7_Electrophilicity_ev	10.946023857468044
OPENEYE_Name	[4-[[6-[4-(4-azaniumylbutylamino)anilino]-9-cyclopentyl-purin-2-yl]amino]cyclohexyl]ammonium
SMILES	c1cc(ccc1Nc2c3c(nc(n2)NC4CCC(CC4)[NH3+])n(cn3)C5CCCC5)NCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCNc1ccc(cc1)Nc1nc(N[C@@H]2CC[C@H](CC2)[NH3+])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)/p+2/fC26H41N9/h27-28,31-32H/q+2
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)/p+2/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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+NNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;/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;-4.5845,-3.0136,0;-4.8916,-1.306,0;-3.5952,-2.8357,0;-3.9022,-1.1281,0;2.3665,-3.4907,0;-5.2277,-2.2478,0;-3.249,-1.892,0;-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;-6.747,-1.3794,0;-3.4731,8.0052,0;0,1,0;-3.4731,3.0052,0;-2.3823,-2.3908,0;-.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;-5.0172,-3.2642,0;-4.4124,-3.483,0;-4.8937,-.806,0;-5.3844,-1.2217,0;-3.5945,-3.3357,0;-3.1029,-2.9228,0;-3.4711,-.8749,0;-4.0758,-.6591,0;2.8229,-3.2864,0;-5.5482,-2.6316,0;-2.9297,-1.5073,0;-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;-6.4989,-.9453,0;-6.9952,-1.8135,0;-2.9731,8.0052,0;-3.9731,8.0052,0;.433,1.25,0;-3.9061,2.7552,0;-2.3816,-2.8908,0;-7.1811,-1.1313,0;-3.4731,8.5052,0;
Duplicates	CHEMBL5198461_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198461_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198461_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198461_p7.sdf