CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04288_p0 (4601)

Formula C₂₃H₃₁N₇

MW 405.55

InChIKey JTVILUUAQWQWBK-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

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 4.31

logP 5.0816

PSA 93.68

MR 121.426

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.7719

PM7_Total_Energy_ev -4546.69896

PM7_Electronic_Energy_ev -42202.93473

PM7_Dipole_Debye 1.75542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.198

PM7_LUMO_Energy_ev -0.074

PM7_COSMO_Area_square_ang 431.29

PM7_COSMO_Volue_cubic_ang 513.5

PM7_Electron_Affinity_ev 0.074

PM7_Ionization_Energy_ev 8.198

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -4.136

PM7_Electronigativity_ev 4.136

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 2.105674052191039

OPENEYE_Name ~{N}2-(4-aminocyclohexyl)-~{N}6-benzyl-9-cyclopentyl-purine-2,6-diamine

SMILES c1ccc(cc1)CNc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C5CCCC5

Canonical_SMILES N[C@@H]1CC[C@H](CC1)Nc1nc(NCc2ccccc2)c2c(n1)n(cn2)C1CCCC1

InChI 1/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/f/h25,27H

InChI_3D 1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18-

AuxInfo 1/1/N:1,2,3,12,13,4,5,14,15,16,17,18,19,23,6,7,21,22,20,8,10,9,11,28,29,24,30,26,25,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;;s12;s12;s13;;;s16;s17;s14s15;s16s17;s18s19;s7;d6s8;s9d11;d10s11;s6s9s20;s21;s10s23;s11s22;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s28;s28;s29;s30;/rC:-3.4731,3.0052,0;-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;.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;-.866,1.5,0;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;-3.9061,3.2552,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;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;-.616,1.933,0;-1.116,1.067,0;-2.5941,-7.3049,0;-3.4601,-7.3036,0;.433,1.25,0;-2.1667,-1.7655,0;

Duplicates DB04288_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04288_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04288_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04288_p0.sdf

Formula	C₂₃H₃₁N₇
MW	405.55
InChIKey	JTVILUUAQWQWBK-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
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	4.31
logP	5.0816
PSA	93.68
MR	121.426
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.7719
PM7_Total_Energy_ev	-4546.69896
PM7_Electronic_Energy_ev	-42202.93473
PM7_Dipole_Debye	1.75542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.198
PM7_LUMO_Energy_ev	-0.074
PM7_COSMO_Area_square_ang	431.29
PM7_COSMO_Volue_cubic_ang	513.5
PM7_Electron_Affinity_ev	0.074
PM7_Ionization_Energy_ev	8.198
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-4.136
PM7_Electronigativity_ev	4.136
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	2.105674052191039
OPENEYE_Name	~{N}2-(4-aminocyclohexyl)-~{N}6-benzyl-9-cyclopentyl-purine-2,6-diamine
SMILES	c1ccc(cc1)CNc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C5CCCC5
Canonical_SMILES	N[C@@H]1CC[C@H](CC1)Nc1nc(NCc2ccccc2)c2c(n1)n(cn2)C1CCCC1
InChI	1/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/f/h25,27H
InChI_3D	1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18-
AuxInfo	1/1/N:1,2,3,12,13,4,5,14,15,16,17,18,19,23,6,7,21,22,20,8,10,9,11,28,29,24,30,26,25,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;;s12;s12;s13;;;s16;s17;s14s15;s16s17;s18s19;s7;d6s8;s9d11;d10s11;s6s9s20;s21;s10s23;s11s22;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s28;s28;s29;s30;/rC:-3.4731,3.0052,0;-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;.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;-.866,1.5,0;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;-3.9061,3.2552,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;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;-.616,1.933,0;-1.116,1.067,0;-2.5941,-7.3049,0;-3.4601,-7.3036,0;.433,1.25,0;-2.1667,-1.7655,0;
Duplicates	DB04288_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04288_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04288_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04288_p0.sdf