CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104491_t1 (4674)

Formula C₁₈H₂₄N₄O₂

MW 328.41

InChIKey AGPFTBRVGPRNQR-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

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 2.48

logP 2.0038

PSA 72.68

MR 93.7147

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.09951

PM7_Total_Energy_ev -3871.08095

PM7_Electronic_Energy_ev -32361.6832

PM7_Dipole_Debye 4.3878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -0.302

PM7_COSMO_Area_square_ang 334.85

PM7_COSMO_Volue_cubic_ang 390.86

PM7_Electron_Affinity_ev 0.302

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 8.656

PM7_Global_Hardness_ev 4.328

PM7_Global_Softness_ev 0.23105360443622922

PM7_Chemical_Potential_ev -4.63

PM7_Electronigativity_ev 4.63

PM7_Back_Donation_Energy_ev -1.082

PM7_Electrophilicity_ev 2.476536506469501

OPENEYE_Name 1,3-diethyl-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione

SMILES c12c(nc([nH]1)C34CC5CC(C3)CC4C5)n(c(=O)n(c2=O)CC)CC

Canonical_SMILES CCn1c2nc([nH]c2c(=O)n(c1=O)CC)[C@]12C[C@H]3C[C@@H]2C[C@@H](C1)C3

InChI 1/C18H24N4O2/c1-3-21-14-13(15(23)22(4-2)17(21)24)19-16(20-14)18-8-10-5-11(9-18)7-12(18)6-10/h10-12H,3-9H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H24N4O2/c1-3-21-14-13(15(23)22(4-2)17(21)24)19-16(20-14)18-8-10-5-11(9-18)7-12(18)6-10/h10-12H,3-9H2,1-2H3,(H,19,20)/t10-,11+,12-,18-

AuxInfo 1/1/N:15,16,17,18,6,7,8,9,10,11,12,13,1,2,4,3,5,14,19,20,21,22,23,24/E:(6,7)(8,9)(10,11)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;;;s6s7s9;s6s8s10;s7s8;s3s9s10s13;;;s15;s16;s1s3;s2d3;s2s5s17;s4s5s18;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;5.8445,-1.3795,0;5.3268,.5403,0;4.8187,-.3546,0;4.4421,-1.0074,0;3.9339,-1.9023,0;5.3284,-.4887,0;4.8203,-1.3835,0;4.3269,.558,0;3.4178,-1.0114,0;-.0011,-4.0116,0;-1.238,.8571,0;-.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;6.314,-1.2074,0;5.9329,-1.8716,0;5.3325,1.0403,0;5.8268,.5378,0;5.1473,.0222,0;5.287,-.5297,0;4.8268,-1.3267,0;4.2732,-1.478,0;4.1859,-2.3342,0;3.5017,-2.1536,0;5.8112,-.3585,0;4.9521,-1.8658,0;4.0811,.9934,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;-.5006,-3.0113,0;.4994,-3.0119,0;-2.1692,.2383,0;-1.9842,-.4442,0;1.9803,.2786,0;

Duplicates CHEMBL104491_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104491_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104491_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104491_t1.sdf

Formula	C₁₈H₂₄N₄O₂
MW	328.41
InChIKey	AGPFTBRVGPRNQR-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
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	2.48
logP	2.0038
PSA	72.68
MR	93.7147
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.09951
PM7_Total_Energy_ev	-3871.08095
PM7_Electronic_Energy_ev	-32361.6832
PM7_Dipole_Debye	4.3878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-0.302
PM7_COSMO_Area_square_ang	334.85
PM7_COSMO_Volue_cubic_ang	390.86
PM7_Electron_Affinity_ev	0.302
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	8.656
PM7_Global_Hardness_ev	4.328
PM7_Global_Softness_ev	0.23105360443622922
PM7_Chemical_Potential_ev	-4.63
PM7_Electronigativity_ev	4.63
PM7_Back_Donation_Energy_ev	-1.082
PM7_Electrophilicity_ev	2.476536506469501
OPENEYE_Name	1,3-diethyl-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
SMILES	c12c(nc([nH]1)C34CC5CC(C3)CC4C5)n(c(=O)n(c2=O)CC)CC
Canonical_SMILES	CCn1c2nc([nH]c2c(=O)n(c1=O)CC)[C@]12C[C@H]3C[C@@H]2C[C@@H](C1)C3
InChI	1/C18H24N4O2/c1-3-21-14-13(15(23)22(4-2)17(21)24)19-16(20-14)18-8-10-5-11(9-18)7-12(18)6-10/h10-12H,3-9H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H24N4O2/c1-3-21-14-13(15(23)22(4-2)17(21)24)19-16(20-14)18-8-10-5-11(9-18)7-12(18)6-10/h10-12H,3-9H2,1-2H3,(H,19,20)/t10-,11+,12-,18-
AuxInfo	1/1/N:15,16,17,18,6,7,8,9,10,11,12,13,1,2,4,3,5,14,19,20,21,22,23,24/E:(6,7)(8,9)(10,11)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;;;s6s7s9;s6s8s10;s7s8;s3s9s10s13;;;s15;s16;s1s3;s2d3;s2s5s17;s4s5s18;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;5.8445,-1.3795,0;5.3268,.5403,0;4.8187,-.3546,0;4.4421,-1.0074,0;3.9339,-1.9023,0;5.3284,-.4887,0;4.8203,-1.3835,0;4.3269,.558,0;3.4178,-1.0114,0;-.0011,-4.0116,0;-1.238,.8571,0;-.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;6.314,-1.2074,0;5.9329,-1.8716,0;5.3325,1.0403,0;5.8268,.5378,0;5.1473,.0222,0;5.287,-.5297,0;4.8268,-1.3267,0;4.2732,-1.478,0;4.1859,-2.3342,0;3.5017,-2.1536,0;5.8112,-.3585,0;4.9521,-1.8658,0;4.0811,.9934,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;-.5006,-3.0113,0;.4994,-3.0119,0;-2.1692,.2383,0;-1.9842,-.4442,0;1.9803,.2786,0;
Duplicates	CHEMBL104491_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104491_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104491_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104491_t1.sdf