CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08882_p7 (8509)

Formula C₂₅H₂₉N₈O₂

MW 473.56

InChIKey LTXREWYXXSTFRX-HWFBYEGVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 0.4956

PSA 118.48

MR 140.585

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.87664

PM7_Total_Energy_ev -5533.53956

PM7_Electronic_Energy_ev -53853.71364

PM7_Dipole_Debye 33.37295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.534

PM7_LUMO_Energy_ev -3.885

PM7_COSMO_Area_square_ang 473.25

PM7_COSMO_Volue_cubic_ang 570.83

PM7_Electron_Affinity_ev 3.885

PM7_Ionization_Energy_ev 10.534

PM7_Energy_Gap_ev 6.649

PM7_Global_Hardness_ev 3.3245

PM7_Global_Softness_ev 0.30079711234772144

PM7_Chemical_Potential_ev -7.2095

PM7_Electronigativity_ev 7.2095

PM7_Back_Donation_Energy_ev -0.831125

PM7_Electrophilicity_ev 7.8172492480072195

OPENEYE_Name [(1~{S},3~{R})-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-purin-8-yl]-3-piperidyl]ammonium

SMILES C(#CCn1c2c(nc1N3CCCC(C3)[NH3+])n(c(=O)n(c2=O)Cc4nc5ccccc5c(n4)C)C)C

Canonical_SMILES CC#CCn1c(nc2c1c(=O)n(Cc1nc(C)c3c(n1)cccc3)c(=O)n2C)N1CCC[C@H](C1)[NH3+]

InChI 1/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/p+1/fC25H29N8O2/h26H/q+1

InChI_3D 1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:21,22,23,1,2,3,4,16,17,5,6,18,24,19,25,10,20,7,8,12,9,11,14,13,15,33,27,26,28,30,31,29,32,34,35/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s7;d9;;;s9;;;s16;s16;;s17s19;s1;s10;;s2;s12;s8d12;d10s12;s11d13;s9s13s24;s11s15s23;s13s18s19;s14s15s25;s20;d14;d15;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s33;s33;s33;/rC:4.2878,6.7287,0;4.9549,5.9838,0;;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;6.0771,3.5096,0;2.6038,-.4989,0;6.948,3.0038,0;3.4735,1.0079,0;7.291,4.5968,0;5.202,3.0141,0;6.075,1.5033,0;7.8028,7.2055,0;8.8028,7.2001,0;7.298,6.3363,0;8.7983,5.4649,0;9.3031,6.3342,0;3.6206,7.4736,0;2.6037,-1.4989,0;7.8059,1.5011,0;5.6221,5.2389,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;7.6982,3.6757,0;6.2893,4.494,0;6.9415,2.0038,0;7.7932,5.4616,0;5.2052,2.0084,0;10.642,5.2072,0;4.3373,3.5164,0;6.0738,.5033,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;7.8918,7.6975,0;7.3336,7.3782,0;9.2729,7.3703,0;8.7177,7.6928,0;6.9164,6.6594,0;6.9129,6.0174,0;8.7122,4.9724,0;9.2681,5.2937,0;9.6864,6.6554,0;3.993,7.8072,0;3.2481,7.1401,0;3.287,7.8461,0;3.1037,-1.4989,0;2.1037,-1.4989,0;2.6037,-1.9989,0;8.0573,1.9333,0;7.5545,1.0688,0;8.2381,1.2497,0;5.9945,5.5725,0;5.2496,4.9054,0;4.0892,1.9411,0;4.5895,1.0752,0;10.32,4.8247,0;10.964,5.5897,0;11.0245,4.8852,0;

Duplicates DB08882_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08882_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08882_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08882_p7.sdf

Formula	C₂₅H₂₉N₈O₂
MW	473.56
InChIKey	LTXREWYXXSTFRX-HWFBYEGVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	0.4956
PSA	118.48
MR	140.585
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.87664
PM7_Total_Energy_ev	-5533.53956
PM7_Electronic_Energy_ev	-53853.71364
PM7_Dipole_Debye	33.37295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.534
PM7_LUMO_Energy_ev	-3.885
PM7_COSMO_Area_square_ang	473.25
PM7_COSMO_Volue_cubic_ang	570.83
PM7_Electron_Affinity_ev	3.885
PM7_Ionization_Energy_ev	10.534
PM7_Energy_Gap_ev	6.649
PM7_Global_Hardness_ev	3.3245
PM7_Global_Softness_ev	0.30079711234772144
PM7_Chemical_Potential_ev	-7.2095
PM7_Electronigativity_ev	7.2095
PM7_Back_Donation_Energy_ev	-0.831125
PM7_Electrophilicity_ev	7.8172492480072195
OPENEYE_Name	[(1~{S},3~{R})-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-purin-8-yl]-3-piperidyl]ammonium
SMILES	C(#CCn1c2c(nc1N3CCCC(C3)[NH3+])n(c(=O)n(c2=O)Cc4nc5ccccc5c(n4)C)C)C
Canonical_SMILES	CC#CCn1c(nc2c1c(=O)n(Cc1nc(C)c3c(n1)cccc3)c(=O)n2C)N1CCC[C@H](C1)[NH3+]
InChI	1/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/p+1/fC25H29N8O2/h26H/q+1
InChI_3D	1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:21,22,23,1,2,3,4,16,17,5,6,18,24,19,25,10,20,7,8,12,9,11,14,13,15,33,27,26,28,30,31,29,32,34,35/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s7;d9;;;s9;;;s16;s16;;s17s19;s1;s10;;s2;s12;s8d12;d10s12;s11d13;s9s13s24;s11s15s23;s13s18s19;s14s15s25;s20;d14;d15;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s33;s33;s33;/rC:4.2878,6.7287,0;4.9549,5.9838,0;;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;6.0771,3.5096,0;2.6038,-.4989,0;6.948,3.0038,0;3.4735,1.0079,0;7.291,4.5968,0;5.202,3.0141,0;6.075,1.5033,0;7.8028,7.2055,0;8.8028,7.2001,0;7.298,6.3363,0;8.7983,5.4649,0;9.3031,6.3342,0;3.6206,7.4736,0;2.6037,-1.4989,0;7.8059,1.5011,0;5.6221,5.2389,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;7.6982,3.6757,0;6.2893,4.494,0;6.9415,2.0038,0;7.7932,5.4616,0;5.2052,2.0084,0;10.642,5.2072,0;4.3373,3.5164,0;6.0738,.5033,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;7.8918,7.6975,0;7.3336,7.3782,0;9.2729,7.3703,0;8.7177,7.6928,0;6.9164,6.6594,0;6.9129,6.0174,0;8.7122,4.9724,0;9.2681,5.2937,0;9.6864,6.6554,0;3.993,7.8072,0;3.2481,7.1401,0;3.287,7.8461,0;3.1037,-1.4989,0;2.1037,-1.4989,0;2.6037,-1.9989,0;8.0573,1.9333,0;7.5545,1.0688,0;8.2381,1.2497,0;5.9945,5.5725,0;5.2496,4.9054,0;4.0892,1.9411,0;4.5895,1.0752,0;10.32,4.8247,0;10.964,5.5897,0;11.0245,4.8852,0;
Duplicates	DB08882_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08882_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08882_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08882_p7.sdf