CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106265_t0 (6585)

Formula C₁₂H₁₆N₄O₂

MW 248.28

InChIKey SCVHFRLUNIOSGI-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 0.6179

PSA 72.68

MR 69.2177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.74484

PM7_Total_Energy_ev -3025.49252

PM7_Electronic_Energy_ev -20528.63347

PM7_Dipole_Debye 7.29822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -0.116

PM7_COSMO_Area_square_ang 267.03

PM7_COSMO_Volue_cubic_ang 286.89

PM7_Electron_Affinity_ev 0.116

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 8.932

PM7_Global_Hardness_ev 4.466

PM7_Global_Softness_ev 0.2239140170174653

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -1.1165

PM7_Electrophilicity_ev 2.3505064935064937

OPENEYE_Name 8-cyclopentyl-1,3-dimethyl-9~{H}-purine-2,6-dione

SMILES c12c([nH]c(n1)C3CCCC3)n(c(=O)n(c2=O)C)C

Canonical_SMILES Cn1c2[nH]c(nc2c(=O)n(c1=O)C)C1CCCC1

InChI 1/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)/f/h14H

InChI_3D 1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)

AuxInfo 1/1/N:11,12,6,7,8,9,10,1,3,2,4,5,13,14,15,16,17,18/E:(3,4)(5,6)/F:m/E:m/rA:34nCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s6;s7;s3s8s9;;;s1d3;s2s3;s2s5s11;s4s5s12;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.9763,.3897,0;5.6478,-.3535,0;4.0612,-.0171,0;5.1454,-1.2233,0;4.1678,-1.0114,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;5.3805,.684,0;4.7262,.8227,0;6.0524,-.6472,0;5.9819,.0184,0;3.9065,.4584,0;3.5722,-.1216,0;4.9895,-1.6984,0;5.6018,-1.4273,0;4.1146,-1.5086,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;1.9803,-2.3018,0;

Duplicates CHEMBL106265_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106265_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106265_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106265_t0.sdf

Formula	C₁₂H₁₆N₄O₂
MW	248.28
InChIKey	SCVHFRLUNIOSGI-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	0.6179
PSA	72.68
MR	69.2177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.74484
PM7_Total_Energy_ev	-3025.49252
PM7_Electronic_Energy_ev	-20528.63347
PM7_Dipole_Debye	7.29822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-0.116
PM7_COSMO_Area_square_ang	267.03
PM7_COSMO_Volue_cubic_ang	286.89
PM7_Electron_Affinity_ev	0.116
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	8.932
PM7_Global_Hardness_ev	4.466
PM7_Global_Softness_ev	0.2239140170174653
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-1.1165
PM7_Electrophilicity_ev	2.3505064935064937
OPENEYE_Name	8-cyclopentyl-1,3-dimethyl-9~{H}-purine-2,6-dione
SMILES	c12c([nH]c(n1)C3CCCC3)n(c(=O)n(c2=O)C)C
Canonical_SMILES	Cn1c2[nH]c(nc2c(=O)n(c1=O)C)C1CCCC1
InChI	1/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)/f/h14H
InChI_3D	1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)
AuxInfo	1/1/N:11,12,6,7,8,9,10,1,3,2,4,5,13,14,15,16,17,18/E:(3,4)(5,6)/F:m/E:m/rA:34nCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s6;s7;s3s8s9;;;s1d3;s2s3;s2s5s11;s4s5s12;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.9763,.3897,0;5.6478,-.3535,0;4.0612,-.0171,0;5.1454,-1.2233,0;4.1678,-1.0114,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;5.3805,.684,0;4.7262,.8227,0;6.0524,-.6472,0;5.9819,.0184,0;3.9065,.4584,0;3.5722,-.1216,0;4.9895,-1.6984,0;5.6018,-1.4273,0;4.1146,-1.5086,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;1.9803,-2.3018,0;
Duplicates	CHEMBL106265_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106265_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106265_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106265_t0.sdf