CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08882_p0 (8508)

Formula C₂₅H₂₈N₈O₂

MW 472.55

InChIKey LTXREWYXXSTFRX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 1.9127

PSA 116.86

MR 139.327

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.151

PM7_Total_Energy_ev -5526.75197

PM7_Electronic_Energy_ev -53442.96571

PM7_Dipole_Debye 5.22122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.424

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 468.14

PM7_COSMO_Volue_cubic_ang 568.85

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 8.424

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -4.719

PM7_Electronigativity_ev 4.719

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 3.0052578947368422

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

SMILES C(#CCn1c2c(nc1N3CCCC(C3)N)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)N

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

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/t17-/m1/s1

AuxInfo 1/0/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/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.3031,6.3342,0;8.8028,7.2001,0;8.7983,5.4649,0;7.298,6.3363,0;7.8028,7.2055,0;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;6.1604,7.8098,0;4.3373,3.5164,0;6.0738,.5033,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;9.6864,6.6554,0;9.6857,6.0122,0;8.7177,7.6928,0;9.2729,7.3703,0;9.2681,5.2937,0;8.7122,4.9724,0;6.9129,6.0174,0;6.9164,6.6594,0;7.8918,7.6975,0;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;5.7763,7.4898,0;6.0754,8.3025,0;

Duplicates DB08882_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08882_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08882_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08882_p0.sdf

Formula	C₂₅H₂₈N₈O₂
MW	472.55
InChIKey	LTXREWYXXSTFRX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	1.9127
PSA	116.86
MR	139.327
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.151
PM7_Total_Energy_ev	-5526.75197
PM7_Electronic_Energy_ev	-53442.96571
PM7_Dipole_Debye	5.22122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.424
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	468.14
PM7_COSMO_Volue_cubic_ang	568.85
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	8.424
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-4.719
PM7_Electronigativity_ev	4.719
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	3.0052578947368422
OPENEYE_Name	8-[(1~{S},3~{R})-3-amino-1-piperidyl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
SMILES	C(#CCn1c2c(nc1N3CCCC(C3)N)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)N
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
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/t17-/m1/s1
AuxInfo	1/0/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/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.3031,6.3342,0;8.8028,7.2001,0;8.7983,5.4649,0;7.298,6.3363,0;7.8028,7.2055,0;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;6.1604,7.8098,0;4.3373,3.5164,0;6.0738,.5033,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;9.6864,6.6554,0;9.6857,6.0122,0;8.7177,7.6928,0;9.2729,7.3703,0;9.2681,5.2937,0;8.7122,4.9724,0;6.9129,6.0174,0;6.9164,6.6594,0;7.8918,7.6975,0;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;5.7763,7.4898,0;6.0754,8.3025,0;
Duplicates	DB08882_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08882_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08882_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08882_p0.sdf