CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106937_t1 (7364)

Formula C₁₄H₁₈N₄O₂

MW 274.32

InChIKey FQSRZOFSPJPYGZ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

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 1.32

logP 0.8639

PSA 72.68

MR 76.7177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.10727

PM7_Total_Energy_ev -3296.61005

PM7_Electronic_Energy_ev -23745.45311

PM7_Dipole_Debye 4.23764

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 300.32

PM7_COSMO_Volue_cubic_ang 333.87

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.655

PM7_Global_Hardness_ev 4.3275

PM7_Global_Softness_ev 0.23108030040439054

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -1.081875

PM7_Electrophilicity_ev 2.564787088388215

OPENEYE_Name 8-(dicyclopropylmethyl)-1,3-dimethyl-7~{H}-purine-2,6-dione

SMILES c12c(nc([nH]1)C(C3CC3)C4CC4)n(c(=O)n(c2=O)C)C

Canonical_SMILES Cn1c2nc([nH]c2c(=O)n(c1=O)C)C(C1CC1)C1CC1

InChI 1/C14H18N4O2/c1-17-12-10(13(19)18(2)14(17)20)15-11(16-12)9(7-3-4-7)8-5-6-8/h7-9H,3-6H2,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H18N4O2/c1-17-12-10(13(19)18(2)14(17)20)15-11(16-12)9(7-3-4-7)8-5-6-8/h7-9H,3-6H2,1-2H3,(H,15,16)

AuxInfo 1/1/N:12,13,6,7,8,9,10,11,14,1,3,2,4,5,15,16,17,18,19,20/E:(3,4,5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;;s8;s6s7;s8s9;;;s3s10s11;s1s3;s2d3;s2s5s12;s4s5s13;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.4042,.9133,0;3.7617,1.6795,0;4.4044,-2.9361,0;3.762,-3.7024,0;3.4177,.7386,0;3.4179,-2.7614,0;-.0006,-3.0116,0;-1.7355,-.0104,0;3.4178,-1.0114,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;4.8372,1.1633,0;4.5754,.4435,0;3.3289,1.93,0;4.0833,2.0624,0;4.8375,-3.186,0;4.5756,-2.4663,0;3.3293,-3.9529,0;4.0837,-4.0852,0;2.9254,.8257,0;2.9256,-2.8487,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;3.9178,-1.0114,0;1.9803,.2786,0;

Duplicates CHEMBL106937_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106937_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106937_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106937_t1.sdf

Formula	C₁₄H₁₈N₄O₂
MW	274.32
InChIKey	FQSRZOFSPJPYGZ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
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	1.32
logP	0.8639
PSA	72.68
MR	76.7177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.10727
PM7_Total_Energy_ev	-3296.61005
PM7_Electronic_Energy_ev	-23745.45311
PM7_Dipole_Debye	4.23764
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	300.32
PM7_COSMO_Volue_cubic_ang	333.87
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.655
PM7_Global_Hardness_ev	4.3275
PM7_Global_Softness_ev	0.23108030040439054
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-1.081875
PM7_Electrophilicity_ev	2.564787088388215
OPENEYE_Name	8-(dicyclopropylmethyl)-1,3-dimethyl-7~{H}-purine-2,6-dione
SMILES	c12c(nc([nH]1)C(C3CC3)C4CC4)n(c(=O)n(c2=O)C)C
Canonical_SMILES	Cn1c2nc([nH]c2c(=O)n(c1=O)C)C(C1CC1)C1CC1
InChI	1/C14H18N4O2/c1-17-12-10(13(19)18(2)14(17)20)15-11(16-12)9(7-3-4-7)8-5-6-8/h7-9H,3-6H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H18N4O2/c1-17-12-10(13(19)18(2)14(17)20)15-11(16-12)9(7-3-4-7)8-5-6-8/h7-9H,3-6H2,1-2H3,(H,15,16)
AuxInfo	1/1/N:12,13,6,7,8,9,10,11,14,1,3,2,4,5,15,16,17,18,19,20/E:(3,4,5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;;s8;s6s7;s8s9;;;s3s10s11;s1s3;s2d3;s2s5s12;s4s5s13;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.4042,.9133,0;3.7617,1.6795,0;4.4044,-2.9361,0;3.762,-3.7024,0;3.4177,.7386,0;3.4179,-2.7614,0;-.0006,-3.0116,0;-1.7355,-.0104,0;3.4178,-1.0114,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;4.8372,1.1633,0;4.5754,.4435,0;3.3289,1.93,0;4.0833,2.0624,0;4.8375,-3.186,0;4.5756,-2.4663,0;3.3293,-3.9529,0;4.0837,-4.0852,0;2.9254,.8257,0;2.9256,-2.8487,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;3.9178,-1.0114,0;1.9803,.2786,0;
Duplicates	CHEMBL106937_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106937_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106937_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106937_t1.sdf