CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12670 (10449)

Formula C₂₀H₂₈N₄O₂

MW 356.47

InChIKey PJBFVWGQFLYWCB-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 3

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 3.47

logP 2.784

PSA 72.68

MR 103.329

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.2087

PM7_Total_Energy_ev -4170.91432

PM7_Electronic_Energy_ev -37068.5894

PM7_Dipole_Debye 4.20919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 361.74

PM7_COSMO_Volue_cubic_ang 433.42

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -4.5985

PM7_Electronigativity_ev 4.5985

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 2.4471938722370097

OPENEYE_Name 1,3-dipropyl-8-[(1~{S},5~{R})-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)CCC)CCC

Canonical_SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)[C@]12C[C@H]3C[C@@H]2C[C@@H](C1)C3

InChI 1/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)/t12-,13+,14-,20-

AuxInfo 1/1/N:15,16,17,18,19,20,6,7,8,9,10,11,12,13,1,2,4,3,5,14,22,21,23,24,25,26/E:(8,9)(10,11)(12,13)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;;;s6s7s9;s6s8s10;s7s8;s3s9s10s13;;;s15;s16;s17;s18;s2d3;s1s3;s2s5s19;s4s5s20;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;s19;s20;s20;s22;/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;-.0017,-5.0116,0;-3.4704,.9845,0;-.0011,-4.0116,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;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;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;1.9803,.2786,0;

Duplicates DB12670

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12670.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12670.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12670.sdf

Formula	C₂₀H₂₈N₄O₂
MW	356.47
InChIKey	PJBFVWGQFLYWCB-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	3
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	3.47
logP	2.784
PSA	72.68
MR	103.329
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.2087
PM7_Total_Energy_ev	-4170.91432
PM7_Electronic_Energy_ev	-37068.5894
PM7_Dipole_Debye	4.20919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	361.74
PM7_COSMO_Volue_cubic_ang	433.42
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-4.5985
PM7_Electronigativity_ev	4.5985
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	2.4471938722370097
OPENEYE_Name	1,3-dipropyl-8-[(1~{S},5~{R})-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)CCC)CCC
Canonical_SMILES	CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)[C@]12C[C@H]3C[C@@H]2C[C@@H](C1)C3
InChI	1/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)/t12-,13+,14-,20-
AuxInfo	1/1/N:15,16,17,18,19,20,6,7,8,9,10,11,12,13,1,2,4,3,5,14,22,21,23,24,25,26/E:(8,9)(10,11)(12,13)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;;;s6s7s9;s6s8s10;s7s8;s3s9s10s13;;;s15;s16;s17;s18;s2d3;s1s3;s2s5s19;s4s5s20;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;s19;s20;s20;s22;/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;-.0017,-5.0116,0;-3.4704,.9845,0;-.0011,-4.0116,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;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;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;1.9803,.2786,0;
Duplicates	DB12670
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12670.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12670.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12670.sdf