CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13203_p7 (10931)

Formula C₂₀H₂₈N₅O₃

MW 386.47

InChIKey VVUYEFBRTFASAH-MTAGBBQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP -1.0784

PSA 86.49

MR 110.843

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.36782

PM7_Total_Energy_ev -4644.71539

PM7_Electronic_Energy_ev -41575.25839

PM7_Dipole_Debye 15.66351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.522

PM7_LUMO_Energy_ev -3.926

PM7_COSMO_Area_square_ang 386.87

PM7_COSMO_Volue_cubic_ang 475.15

PM7_Electron_Affinity_ev 3.926

PM7_Ionization_Energy_ev 11.522

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -7.724

PM7_Electronigativity_ev 7.724

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 7.854156924697209

OPENEYE_Name (~{R})-2-(8-benzyl-1,3-dimethyl-2,6-dioxo-purin-7-yl)ethyl-ethyl-(2-hydroxyethyl)ammonium

SMILES c1ccc(cc1)Cc2nc3c(n2CC[NH+](CC)CCO)c(=O)n(c(=O)n3C)C

Canonical_SMILES OCC[N@@H+](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/p+1/fC20H28N5O3/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;.8509,3.2743,0;-.0006,-3.0116,0;-1.7355,-.0104,0;3.4178,-1.0114,0;2.1349,.7541,0;1.8019,2.9653,0;2.4439,1.7052,0;3.062,3.6073,0;3.3711,4.5583,0;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;3.6801,5.5094,0;6.9282,-1.0112,0;6.1814,-2.3114,0;6.1813,.2889,0;4.6769,-2.3126,0;4.6767,.2899,0;1.0054,3.7499,0;.6963,2.7988,0;.3753,3.4289,0;-.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;1.6593,.9087,0;2.6104,.5996,0;1.6474,2.4898,0;1.9564,3.4408,0;1.9684,1.8597,0;2.9194,1.5507,0;2.5865,3.7618,0;3.5375,3.4528,0;3.8466,4.4038,0;2.8955,4.7129,0;4.1692,5.6133,0;3.2285,2.5017,0;

Duplicates DB13203_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13203_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13203_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13203_p7.sdf

Formula	C₂₀H₂₈N₅O₃
MW	386.47
InChIKey	VVUYEFBRTFASAH-MTAGBBQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	-1.0784
PSA	86.49
MR	110.843
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.36782
PM7_Total_Energy_ev	-4644.71539
PM7_Electronic_Energy_ev	-41575.25839
PM7_Dipole_Debye	15.66351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.522
PM7_LUMO_Energy_ev	-3.926
PM7_COSMO_Area_square_ang	386.87
PM7_COSMO_Volue_cubic_ang	475.15
PM7_Electron_Affinity_ev	3.926
PM7_Ionization_Energy_ev	11.522
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-7.724
PM7_Electronigativity_ev	7.724
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	7.854156924697209
OPENEYE_Name	(~{R})-2-(8-benzyl-1,3-dimethyl-2,6-dioxo-purin-7-yl)ethyl-ethyl-(2-hydroxyethyl)ammonium
SMILES	c1ccc(cc1)Cc2nc3c(n2CC[NH+](CC)CCO)c(=O)n(c(=O)n3C)C
Canonical_SMILES	OCC[N@@H+](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/p+1/fC20H28N5O3/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;.8509,3.2743,0;-.0006,-3.0116,0;-1.7355,-.0104,0;3.4178,-1.0114,0;2.1349,.7541,0;1.8019,2.9653,0;2.4439,1.7052,0;3.062,3.6073,0;3.3711,4.5583,0;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;3.6801,5.5094,0;6.9282,-1.0112,0;6.1814,-2.3114,0;6.1813,.2889,0;4.6769,-2.3126,0;4.6767,.2899,0;1.0054,3.7499,0;.6963,2.7988,0;.3753,3.4289,0;-.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;1.6593,.9087,0;2.6104,.5996,0;1.6474,2.4898,0;1.9564,3.4408,0;1.9684,1.8597,0;2.9194,1.5507,0;2.5865,3.7618,0;3.5375,3.4528,0;3.8466,4.4038,0;2.8955,4.7129,0;4.1692,5.6133,0;3.2285,2.5017,0;
Duplicates	DB13203_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13203_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13203_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13203_p7.sdf