CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11757 (9460)

Formula C₂₀H₂₄N₄O₄

MW 384.43

InChIKey IQVRBWUUXZMOPW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 2.1241

PSA 80.28

MR 110.007

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.41558

PM7_Total_Energy_ev -4705.53151

PM7_Electronic_Energy_ev -37729.22727

PM7_Dipole_Debye 4.49285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 409.48

PM7_COSMO_Volue_cubic_ang 450.51

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 2.8708306577408034

OPENEYE_Name 8-[(~{E})-2-(3,4-dimethoxyphenyl)vinyl]-1,3-diethyl-7-methyl-purine-2,6-dione

SMILES c1cc(c(cc1C=Cc2nc3c(n2C)c(=O)n(c(=O)n3CC)CC)OC)OC

Canonical_SMILES COc1cc(/C=C/c2nc3c(n2C)c(=O)n(c(=O)n3CC)CC)ccc1OC

InChI 1/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3

InChI_3D 1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+

AuxInfo 1/0/N:14,15,16,17,18,19,20,1,12,2,13,3,4,5,6,9,7,8,10,11,21,22,23,24,25,26,27,28/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s7;;s4;s9w12;;;;;;s14;s15;s8d9;s7s9s16;s8s11s19;s10s11s20;d10;d11;s5s17;s6s18;s1;s2;s3;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:5.4191,-1.012,0;6.4191,-1.0076,0;5.4218,-2.7471,0;4.9179,-1.8774,0;6.923,-1.8774,0;6.4269,-2.7516,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.9179,-1.8774,0;3.4178,-1.0114,0;-.0011,-4.0116,0;-1.238,.8571,0;2.1349,.7541,0;8.4191,-1.0047,0;7.9282,-3.6153,0;-.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;7.923,-1.8729,0;6.9282,-3.6168,0;5.1684,-.5794,0;6.6678,-.5739,0;5.1711,-3.1798,0;3.6679,-2.3105,0;3.6678,-.5784,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;7.985,-.7566,0;8.8533,-1.2527,0;8.6672,-.5706,0;7.9274,-3.1153,0;7.929,-4.1153,0;8.4282,-3.6146,0;-.5006,-3.0113,0;.4994,-3.0119,0;-2.1692,.2383,0;-1.9842,-.4442,0;

Duplicates DB11757

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11757.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11757.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11757.sdf

Formula	C₂₀H₂₄N₄O₄
MW	384.43
InChIKey	IQVRBWUUXZMOPW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	2.1241
PSA	80.28
MR	110.007
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.41558
PM7_Total_Energy_ev	-4705.53151
PM7_Electronic_Energy_ev	-37729.22727
PM7_Dipole_Debye	4.49285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	409.48
PM7_COSMO_Volue_cubic_ang	450.51
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	2.8708306577408034
OPENEYE_Name	8-[(~{E})-2-(3,4-dimethoxyphenyl)vinyl]-1,3-diethyl-7-methyl-purine-2,6-dione
SMILES	c1cc(c(cc1C=Cc2nc3c(n2C)c(=O)n(c(=O)n3CC)CC)OC)OC
Canonical_SMILES	COc1cc(/C=C/c2nc3c(n2C)c(=O)n(c(=O)n3CC)CC)ccc1OC
InChI	1/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3
InChI_3D	1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
AuxInfo	1/0/N:14,15,16,17,18,19,20,1,12,2,13,3,4,5,6,9,7,8,10,11,21,22,23,24,25,26,27,28/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s7;;s4;s9w12;;;;;;s14;s15;s8d9;s7s9s16;s8s11s19;s10s11s20;d10;d11;s5s17;s6s18;s1;s2;s3;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:5.4191,-1.012,0;6.4191,-1.0076,0;5.4218,-2.7471,0;4.9179,-1.8774,0;6.923,-1.8774,0;6.4269,-2.7516,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.9179,-1.8774,0;3.4178,-1.0114,0;-.0011,-4.0116,0;-1.238,.8571,0;2.1349,.7541,0;8.4191,-1.0047,0;7.9282,-3.6153,0;-.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;7.923,-1.8729,0;6.9282,-3.6168,0;5.1684,-.5794,0;6.6678,-.5739,0;5.1711,-3.1798,0;3.6679,-2.3105,0;3.6678,-.5784,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;7.985,-.7566,0;8.8533,-1.2527,0;8.6672,-.5706,0;7.9274,-3.1153,0;7.929,-4.1153,0;8.4282,-3.6146,0;-.5006,-3.0113,0;.4994,-3.0119,0;-2.1692,.2383,0;-1.9842,-.4442,0;
Duplicates	DB11757
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11757.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11757.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11757.sdf