CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08163_p7 (7732)

Formula C₁₇H₂₈N₇O₄

MW 394.45

InChIKey XUKYGMIDWKBMIW-AIHMAZJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.59

logP -0.8626

PSA 159

MR 103.584

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.29564

PM7_Total_Energy_ev -4941.8389

PM7_Electronic_Energy_ev -42591.25149

PM7_Dipole_Debye 6.97082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.359

PM7_LUMO_Energy_ev -3.62

PM7_COSMO_Area_square_ang 406.84

PM7_COSMO_Volue_cubic_ang 470.09

PM7_Electron_Affinity_ev 3.62

PM7_Ionization_Energy_ev 11.359

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -7.4895

PM7_Electronigativity_ev 7.4895

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 7.248043707197312

OPENEYE_Name (~{R})-4-aminooxybutyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-8-vinyl-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-ammonium

SMILES c1nc2c(c(n1)N)nc(n2C3C(C(C(O3)C[NH+](C)CCCCON)O)O)C=C

Canonical_SMILES NOCCCC[N@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(C=C)nc2c1ncnc2N)C

InChI 1/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/p+1/fC17H28N7O4/h23H,18H2/q+1

InChI_3D 1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/p+1/t10-,13-,14-,17-/m1/s1

AuxInfo 1/1/N:6,12,7,14,15,16,17,13,1,10,5,2,8,9,4,3,11,22,23,19,18,20,24,21,26,27,28,25/F:m/rA:56cCCCCCCCCCCCCCCCCCNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s5d6;;s8;s8;s9;;s10;;s14;s14;s15;d1s3;s1d4;s2d5;s3s5s11;s4;;s12s13s16;s10s11;s8;s9;s17s23;s1;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s22;s23;s23;s26;s27;s24;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;3.9177,-.1454,0;3.4178,-1.0114,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;6.531,-3.9247,0;5.1341,-4.1453,0;7.5602,-5.9099,0;8.3689,-6.4981,0;6.7515,-5.3217,0;9.1776,-7.0863,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;10.9001,-7.2682,0;5.9428,-4.7335,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;9.9863,-7.6745,0;-1.3007,-1.7643,0;3.6677,.2876,0;4.4177,-.1454,0;3.6678,-1.4444,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;6.9353,-4.2188,0;6.1266,-3.6306,0;6.8251,-3.5204,0;4.84,-4.5496,0;5.4282,-3.7409,0;7.8543,-5.5055,0;7.2661,-6.3142,0;8.663,-6.0937,0;8.0748,-6.9024,0;7.0456,-4.9173,0;6.4574,-5.726,0;9.4717,-6.6819,0;8.8835,-7.4906,0;-.433,1.25,0;.433,1.25,0;10.9526,-6.771,0;11.3045,-7.5623,0;3.0134,-6.0185,0;.241,-4.2073,0;5.6487,-5.1378,0;

Duplicates DB08163_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08163_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08163_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08163_p7.sdf

Formula	C₁₇H₂₈N₇O₄
MW	394.45
InChIKey	XUKYGMIDWKBMIW-AIHMAZJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.59
logP	-0.8626
PSA	159
MR	103.584
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.29564
PM7_Total_Energy_ev	-4941.8389
PM7_Electronic_Energy_ev	-42591.25149
PM7_Dipole_Debye	6.97082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.359
PM7_LUMO_Energy_ev	-3.62
PM7_COSMO_Area_square_ang	406.84
PM7_COSMO_Volue_cubic_ang	470.09
PM7_Electron_Affinity_ev	3.62
PM7_Ionization_Energy_ev	11.359
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-7.4895
PM7_Electronigativity_ev	7.4895
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	7.248043707197312
OPENEYE_Name	(~{R})-4-aminooxybutyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-8-vinyl-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-ammonium
SMILES	c1nc2c(c(n1)N)nc(n2C3C(C(C(O3)C[NH+](C)CCCCON)O)O)C=C
Canonical_SMILES	NOCCCC[N@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(C=C)nc2c1ncnc2N)C
InChI	1/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/p+1/fC17H28N7O4/h23H,18H2/q+1
InChI_3D	1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/p+1/t10-,13-,14-,17-/m1/s1
AuxInfo	1/1/N:6,12,7,14,15,16,17,13,1,10,5,2,8,9,4,3,11,22,23,19,18,20,24,21,26,27,28,25/F:m/rA:56cCCCCCCCCCCCCCCCCCNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s5d6;;s8;s8;s9;;s10;;s14;s14;s15;d1s3;s1d4;s2d5;s3s5s11;s4;;s12s13s16;s10s11;s8;s9;s17s23;s1;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s22;s23;s23;s26;s27;s24;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;3.9177,-.1454,0;3.4178,-1.0114,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;6.531,-3.9247,0;5.1341,-4.1453,0;7.5602,-5.9099,0;8.3689,-6.4981,0;6.7515,-5.3217,0;9.1776,-7.0863,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;10.9001,-7.2682,0;5.9428,-4.7335,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;9.9863,-7.6745,0;-1.3007,-1.7643,0;3.6677,.2876,0;4.4177,-.1454,0;3.6678,-1.4444,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;6.9353,-4.2188,0;6.1266,-3.6306,0;6.8251,-3.5204,0;4.84,-4.5496,0;5.4282,-3.7409,0;7.8543,-5.5055,0;7.2661,-6.3142,0;8.663,-6.0937,0;8.0748,-6.9024,0;7.0456,-4.9173,0;6.4574,-5.726,0;9.4717,-6.6819,0;8.8835,-7.4906,0;-.433,1.25,0;.433,1.25,0;10.9526,-6.771,0;11.3045,-7.5623,0;3.0134,-6.0185,0;.241,-4.2073,0;5.6487,-5.1378,0;
Duplicates	DB08163_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08163_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08163_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08163_p7.sdf