CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45565_p0 (13533)

Formula C₁₈H₂₂N₆O₂

MW 354.41

InChIKey QFSMMXJBEBXTJP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 0.2854

PSA 77.09

MR 107.885

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.62414

PM7_Total_Energy_ev -4214.70509

PM7_Electronic_Energy_ev -35725.73426

PM7_Dipole_Debye 5.16461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -0.269

PM7_COSMO_Area_square_ang 352.95

PM7_COSMO_Volue_cubic_ang 416.12

PM7_Electron_Affinity_ev 0.269

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.439

PM7_Electronigativity_ev 4.439

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.3626763788968823

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

SMILES c1ccc(cc1)Cn2c3c(nc2N4CCNCC4)n(c(=O)n(c3=O)C)C

Canonical_SMILES Cn1c(=O)n(C)c2c(c1=O)n(Cc1ccccc1)c(n2)N1CCNCC1

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

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

AuxInfo 1/0/N:16,17,1,2,3,4,5,12,13,14,15,18,6,7,8,10,9,11,21,19,22,24,23,20,25,26/E:(4,5)(6,7)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;;s12;s13;;;s6;s8d9;s7s9s18;s12s13;s8s11s16;s9s14s15;s10s11s17;d10;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;/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;4.9305,-1.8788,0;4.9303,-.144,0;3.9254,-1.8788,0;3.9252,-.144,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;1.8258,-1.8263,0;1.8258,-.1969,0;5.428,-1.0113,0;0,-2.0116,0;3.4178,-1.0114,0;-.868,-.5079,0;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;5.4006,-2.0489,0;4.8441,-2.3712,0;4.8439,.3485,0;5.4005,.0262,0;4.0132,-2.371,0;3.4562,-2.0517,0;3.4561,.0288,0;4.013,.3482,0;-.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;5.928,-1.0113,0;

Duplicates ChEBI45565_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45565_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45565_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45565_p0.sdf

Formula	C₁₈H₂₂N₆O₂
MW	354.41
InChIKey	QFSMMXJBEBXTJP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	0.2854
PSA	77.09
MR	107.885
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.62414
PM7_Total_Energy_ev	-4214.70509
PM7_Electronic_Energy_ev	-35725.73426
PM7_Dipole_Debye	5.16461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-0.269
PM7_COSMO_Area_square_ang	352.95
PM7_COSMO_Volue_cubic_ang	416.12
PM7_Electron_Affinity_ev	0.269
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.439
PM7_Electronigativity_ev	4.439
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.3626763788968823
OPENEYE_Name	7-benzyl-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione
SMILES	c1ccc(cc1)Cn2c3c(nc2N4CCNCC4)n(c(=O)n(c3=O)C)C
Canonical_SMILES	Cn1c(=O)n(C)c2c(c1=O)n(Cc1ccccc1)c(n2)N1CCNCC1
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
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
AuxInfo	1/0/N:16,17,1,2,3,4,5,12,13,14,15,18,6,7,8,10,9,11,21,19,22,24,23,20,25,26/E:(4,5)(6,7)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;;s12;s13;;;s6;s8d9;s7s9s18;s12s13;s8s11s16;s9s14s15;s10s11s17;d10;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;/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;4.9305,-1.8788,0;4.9303,-.144,0;3.9254,-1.8788,0;3.9252,-.144,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;1.8258,-1.8263,0;1.8258,-.1969,0;5.428,-1.0113,0;0,-2.0116,0;3.4178,-1.0114,0;-.868,-.5079,0;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;5.4006,-2.0489,0;4.8441,-2.3712,0;4.8439,.3485,0;5.4005,.0262,0;4.0132,-2.371,0;3.4562,-2.0517,0;3.4561,.0288,0;4.013,.3482,0;-.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;5.928,-1.0113,0;
Duplicates	ChEBI45565_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45565_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45565_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45565_p0.sdf