CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08530 (8139)

Formula C₁₈H₂₃N₆O₂

MW 355.42

InChIKey QFSMMXJBEBXTJP-QFMWPFTLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 0.4996

PSA 81.67

MR 108.847

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.34155

PM7_Total_Energy_ev -4221.63926

PM7_Electronic_Energy_ev -36229.41791

PM7_Dipole_Debye 23.2222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.241

PM7_LUMO_Energy_ev -4.086

PM7_COSMO_Area_square_ang 350.09

PM7_COSMO_Volue_cubic_ang 422.53

PM7_Electron_Affinity_ev 4.086

PM7_Ionization_Energy_ev 11.241

PM7_Energy_Gap_ev 7.155

PM7_Global_Hardness_ev 3.5775

PM7_Global_Softness_ev 0.27952480782669464

PM7_Chemical_Potential_ev -7.6635

PM7_Electronigativity_ev 7.6635

PM7_Back_Donation_Energy_ev -0.894375

PM7_Electrophilicity_ev 8.208138679245282

OPENEYE_Name 7-benzyl-1,3-dimethyl-8-piperazin-4-ium-1-yl-purine-2,6-dione

SMILES c1ccc(cc1)Cn2c3c(nc2N4CC[NH2+]CC4)n(c(=O)n(c3=O)C)C

Canonical_SMILES Cn1c(=O)n(C)c2c(c1=O)n(Cc1ccccc1)c(n2)N1CC[NH2+]CC1

InChI 1/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1/fC18H23N6O2/h19H/q+1

InChI_3D 1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1

AuxInfo 1/1/N:16,17,1,2,3,4,5,14,15,12,13,18,6,7,8,10,9,11,24,19,21,23,22,20,25,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;;s12;s13;;;s6;s8d9;s7s9s18;s8s11s16;s9s12s13;s10s11s17;s14s15;d10;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s24;s24;/rC:3.0652,3.6172,0;3.7365,2.8759,0;2.0864,3.4121,0;3.4258,1.9199,0;1.7758,2.4561,0;2.4439,1.7052,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.9153,-.144,0;3.9155,-1.8788,0;4.9204,-.144,0;4.9206,-1.8788,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;3.4178,-1.0114,0;-.868,-.5079,0;5.428,-1.0113,0;0,1,0;-1.7333,-2.0149,0;3.2197,4.0927,0;4.2254,2.9806,0;1.7524,3.7842,0;3.7615,1.5493,0;1.2864,2.3536,0;3.4452,.0261,0;4.0017,.3485,0;4.0018,-2.3713,0;3.4453,-2.049,0;4.8326,.3483,0;5.3896,.0289,0;5.3897,-2.0515,0;4.8328,-2.371,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;2.6104,.5996,0;1.6593,.9087,0;5.8104,-.6892,0;5.8104,-1.3334,0;

Duplicates DB08530

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08530.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08530.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08530.sdf

Formula	C₁₈H₂₃N₆O₂
MW	355.42
InChIKey	QFSMMXJBEBXTJP-QFMWPFTLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	0.4996
PSA	81.67
MR	108.847
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.34155
PM7_Total_Energy_ev	-4221.63926
PM7_Electronic_Energy_ev	-36229.41791
PM7_Dipole_Debye	23.2222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.241
PM7_LUMO_Energy_ev	-4.086
PM7_COSMO_Area_square_ang	350.09
PM7_COSMO_Volue_cubic_ang	422.53
PM7_Electron_Affinity_ev	4.086
PM7_Ionization_Energy_ev	11.241
PM7_Energy_Gap_ev	7.155
PM7_Global_Hardness_ev	3.5775
PM7_Global_Softness_ev	0.27952480782669464
PM7_Chemical_Potential_ev	-7.6635
PM7_Electronigativity_ev	7.6635
PM7_Back_Donation_Energy_ev	-0.894375
PM7_Electrophilicity_ev	8.208138679245282
OPENEYE_Name	7-benzyl-1,3-dimethyl-8-piperazin-4-ium-1-yl-purine-2,6-dione
SMILES	c1ccc(cc1)Cn2c3c(nc2N4CC[NH2+]CC4)n(c(=O)n(c3=O)C)C
Canonical_SMILES	Cn1c(=O)n(C)c2c(c1=O)n(Cc1ccccc1)c(n2)N1CC[NH2+]CC1
InChI	1/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1/fC18H23N6O2/h19H/q+1
InChI_3D	1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1
AuxInfo	1/1/N:16,17,1,2,3,4,5,14,15,12,13,18,6,7,8,10,9,11,24,19,21,23,22,20,25,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;;s12;s13;;;s6;s8d9;s7s9s18;s8s11s16;s9s12s13;s10s11s17;s14s15;d10;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s24;s24;/rC:3.0652,3.6172,0;3.7365,2.8759,0;2.0864,3.4121,0;3.4258,1.9199,0;1.7758,2.4561,0;2.4439,1.7052,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.9153,-.144,0;3.9155,-1.8788,0;4.9204,-.144,0;4.9206,-1.8788,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;3.4178,-1.0114,0;-.868,-.5079,0;5.428,-1.0113,0;0,1,0;-1.7333,-2.0149,0;3.2197,4.0927,0;4.2254,2.9806,0;1.7524,3.7842,0;3.7615,1.5493,0;1.2864,2.3536,0;3.4452,.0261,0;4.0017,.3485,0;4.0018,-2.3713,0;3.4453,-2.049,0;4.8326,.3483,0;5.3896,.0289,0;5.3897,-2.0515,0;4.8328,-2.371,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;2.6104,.5996,0;1.6593,.9087,0;5.8104,-.6892,0;5.8104,-1.3334,0;
Duplicates	DB08530
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08530.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08530.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08530.sdf