CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13203_p0 (10930)

Formula C₂₀H₂₇N₅O₃

MW 385.47

InChIKey VVUYEFBRTFASAH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 0.3387

PSA 85.29

MR 109.585

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.24755

PM7_Total_Energy_ev -4637.59816

PM7_Electronic_Energy_ev -40848.10369

PM7_Dipole_Debye 5.49644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 388.15

PM7_COSMO_Volue_cubic_ang 474.94

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 2.4806488194610066

OPENEYE_Name 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-purine-2,6-dione

SMILES c1ccc(cc1)Cc2nc3c(n2CCN(CC)CCO)c(=O)n(c(=O)n3C)C

Canonical_SMILES OCCN(CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C)CC

InChI 1/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3

InChI_3D 1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3

AuxInfo 1/0/N:12,13,14,17,1,2,3,4,5,18,16,19,20,15,6,9,7,8,10,11,21,23,24,25,22,28,26,27/E:(6,7)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;;;s6s9;;s12;s16;;s19;s8d9;s7s9s16;s8s11s13;s10s11s14;s17s18s19;d10;d11;s20;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s28;/rC:6.4282,-1.0113,0;5.9308,-1.8788,0;5.9306,-.1438,0;4.9256,-1.8789,0;4.9254,-.1439,0;4.4178,-1.0114,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.7093,3.072,0;-.0006,-3.0116,0;-1.7355,-.0104,0;3.4178,-1.0114,0;2.1349,.7541,0;3.7311,2.8641,0;2.4439,1.7052,0;2.0838,3.3994,0;1.4147,4.1426,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;2.753,2.6562,0;0,1,0;-1.7333,-2.0149,0;.7456,4.8857,0;6.9282,-1.0112,0;6.1814,-2.3114,0;6.1813,.2889,0;4.6769,-2.3126,0;4.6767,.2899,0;4.8132,2.5829,0;4.6053,3.5611,0;5.1983,3.1759,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;3.4178,-1.5114,0;3.4178,-.5114,0;2.6104,.5996,0;1.6593,.9087,0;3.835,2.375,0;3.6272,3.3532,0;1.9684,1.8597,0;2.9194,1.5507,0;2.4554,3.734,0;1.7123,3.0649,0;1.0432,3.808,0;1.7863,4.4771,0;.2566,4.7818,0;

Duplicates DB13203_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13203_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13203_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13203_p0.sdf

Formula	C₂₀H₂₇N₅O₃
MW	385.47
InChIKey	VVUYEFBRTFASAH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	0.3387
PSA	85.29
MR	109.585
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.24755
PM7_Total_Energy_ev	-4637.59816
PM7_Electronic_Energy_ev	-40848.10369
PM7_Dipole_Debye	5.49644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	388.15
PM7_COSMO_Volue_cubic_ang	474.94
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	2.4806488194610066
OPENEYE_Name	8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-purine-2,6-dione
SMILES	c1ccc(cc1)Cc2nc3c(n2CCN(CC)CCO)c(=O)n(c(=O)n3C)C
Canonical_SMILES	OCCN(CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C)CC
InChI	1/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3
InChI_3D	1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3
AuxInfo	1/0/N:12,13,14,17,1,2,3,4,5,18,16,19,20,15,6,9,7,8,10,11,21,23,24,25,22,28,26,27/E:(6,7)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;;;s6s9;;s12;s16;;s19;s8d9;s7s9s16;s8s11s13;s10s11s14;s17s18s19;d10;d11;s20;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s28;/rC:6.4282,-1.0113,0;5.9308,-1.8788,0;5.9306,-.1438,0;4.9256,-1.8789,0;4.9254,-.1439,0;4.4178,-1.0114,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.7093,3.072,0;-.0006,-3.0116,0;-1.7355,-.0104,0;3.4178,-1.0114,0;2.1349,.7541,0;3.7311,2.8641,0;2.4439,1.7052,0;2.0838,3.3994,0;1.4147,4.1426,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;2.753,2.6562,0;0,1,0;-1.7333,-2.0149,0;.7456,4.8857,0;6.9282,-1.0112,0;6.1814,-2.3114,0;6.1813,.2889,0;4.6769,-2.3126,0;4.6767,.2899,0;4.8132,2.5829,0;4.6053,3.5611,0;5.1983,3.1759,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;3.4178,-1.5114,0;3.4178,-.5114,0;2.6104,.5996,0;1.6593,.9087,0;3.835,2.375,0;3.6272,3.3532,0;1.9684,1.8597,0;2.9194,1.5507,0;2.4554,3.734,0;1.7123,3.0649,0;1.0432,3.808,0;1.7863,4.4771,0;.2566,4.7818,0;
Duplicates	DB13203_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13203_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13203_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13203_p0.sdf