CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04288_p7 (4602)

Formula C₂₃H₃₂N₇

MW 406.55

InChIKey JTVILUUAQWQWBK-QAMAFACINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 3.6645

PSA 95.3

MR 122.683

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.28078

PM7_Total_Energy_ev -4553.62675

PM7_Electronic_Energy_ev -42568.90112

PM7_Dipole_Debye 31.13925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.163

PM7_LUMO_Energy_ev -3.682

PM7_COSMO_Area_square_ang 433.12

PM7_COSMO_Volue_cubic_ang 516.08

PM7_Electron_Affinity_ev 3.682

PM7_Ionization_Energy_ev 10.163

PM7_Energy_Gap_ev 6.481

PM7_Global_Hardness_ev 3.2405

PM7_Global_Softness_ev 0.3085943527233452

PM7_Chemical_Potential_ev -6.9225

PM7_Electronigativity_ev 6.9225

PM7_Back_Donation_Energy_ev -0.810125

PM7_Electrophilicity_ev 7.394075952785064

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

SMILES c1ccc(cc1)CNc2c3c(nc(n2)NC4CCC(CC4)[NH3+])n(cn3)C5CCCC5

Canonical_SMILES [NH3+][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)/p+1/fC23H32N7/h24-25,27H/q+1

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)/p+1/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:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-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;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-6.747,-1.3794,0;0,1,0;-2.3823,-2.3908,0;-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;-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;-.616,1.933,0;-1.116,1.067,0;-6.4989,-.9453,0;-6.9952,-1.8135,0;.433,1.25,0;-2.3816,-2.8908,0;-7.1811,-1.1313,0;

Duplicates DB04288_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04288_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04288_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04288_p7.sdf

Formula	C₂₃H₃₂N₇
MW	406.55
InChIKey	JTVILUUAQWQWBK-QAMAFACINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	3.6645
PSA	95.3
MR	122.683
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.28078
PM7_Total_Energy_ev	-4553.62675
PM7_Electronic_Energy_ev	-42568.90112
PM7_Dipole_Debye	31.13925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.163
PM7_LUMO_Energy_ev	-3.682
PM7_COSMO_Area_square_ang	433.12
PM7_COSMO_Volue_cubic_ang	516.08
PM7_Electron_Affinity_ev	3.682
PM7_Ionization_Energy_ev	10.163
PM7_Energy_Gap_ev	6.481
PM7_Global_Hardness_ev	3.2405
PM7_Global_Softness_ev	0.3085943527233452
PM7_Chemical_Potential_ev	-6.9225
PM7_Electronigativity_ev	6.9225
PM7_Back_Donation_Energy_ev	-0.810125
PM7_Electrophilicity_ev	7.394075952785064
OPENEYE_Name	[4-[[6-(benzylamino)-9-cyclopentyl-purin-2-yl]amino]cyclohexyl]ammonium
SMILES	c1ccc(cc1)CNc2c3c(nc(n2)NC4CCC(CC4)[NH3+])n(cn3)C5CCCC5
Canonical_SMILES	[NH3+][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)/p+1/fC23H32N7/h24-25,27H/q+1
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)/p+1/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:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-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;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-6.747,-1.3794,0;0,1,0;-2.3823,-2.3908,0;-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;-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;-.616,1.933,0;-1.116,1.067,0;-6.4989,-.9453,0;-6.9952,-1.8135,0;.433,1.25,0;-2.3816,-2.8908,0;-7.1811,-1.1313,0;
Duplicates	DB04288_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04288_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04288_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04288_p7.sdf