CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04024_p7 (4323)

Formula C₁₃H₂₀N₇O₅

MW 354.35

InChIKey ITDKSTILAWHDJI-SNFDGWPMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.85

logP -3.2812

PSA 196.28

MR 84.0616

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.57582

PM7_Total_Energy_ev -4639.22761

PM7_Electronic_Energy_ev -35926.39206

PM7_Dipole_Debye 24.42781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.955

PM7_LUMO_Energy_ev -4.373

PM7_COSMO_Area_square_ang 341.88

PM7_COSMO_Volue_cubic_ang 393.63

PM7_Electron_Affinity_ev 4.373

PM7_Ionization_Energy_ev 10.955

PM7_Energy_Gap_ev 6.582

PM7_Global_Hardness_ev 3.291

PM7_Global_Softness_ev 0.3038590094196293

PM7_Chemical_Potential_ev -7.664

PM7_Electronigativity_ev 7.664

PM7_Back_Donation_Energy_ev -0.82275

PM7_Electrophilicity_ev 8.923867517471892

OPENEYE_Name [(1~{S})-2-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]ammonium

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CO)NC(=O)C(CO)[NH3+])O

Canonical_SMILES OC[C@@H](C(=O)N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)[NH3+]

InChI 1/C13H19N7O5/c14-5(1-21)12(24)19-7-6(2-22)25-13(9(7)23)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/p+1/fC13H20N7O5/h14,19H,15H2/q+1

InChI_3D 1S/C13H19N7O5/c14-5(1-21)12(24)19-7-6(2-22)25-13(9(7)23)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/p+1/t5-,6+,7+,9+,13+/m0/s1

AuxInfo 1/1/N:12,11,1,2,13,9,7,3,8,5,4,6,10,19,18,15,14,16,20,17,25,24,23,21,22/F:m/rA:45cCCCCCCCCCCCCCNNNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s9;;s6s12;d1s4;s1d5;d2s3;s2s4s10;s5;s13;s6s7;d6;s9s10;s8;s11;s12;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s18;s18;s19;s19;s20;s23;s24;s25;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.5799,-5.6769,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;2.3196,-6.3187,0;3.2706,-6.6279,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.2216,-6.9371,0;2.9109,-4.9336,0;4.558,-5.4692,0;3.0528,-2.3694,0;.4908,-3.7742,0;5.5641,-1.0769,0;1.3686,-6.0094,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;2.4742,-5.8432,0;2.165,-6.7941,0;3.116,-7.1034,0;-.433,1.25,0;.433,1.25,0;4.067,-7.4126,0;4.3762,-6.4617,0;2.4218,-5.0375,0;.241,-4.2073,0;6.0529,-1.1821,0;1.2648,-5.5203,0;4.6971,-7.0918,0;

Duplicates DB04024_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04024_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04024_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04024_p7.sdf

Formula	C₁₃H₂₀N₇O₅
MW	354.35
InChIKey	ITDKSTILAWHDJI-SNFDGWPMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.85
logP	-3.2812
PSA	196.28
MR	84.0616
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.57582
PM7_Total_Energy_ev	-4639.22761
PM7_Electronic_Energy_ev	-35926.39206
PM7_Dipole_Debye	24.42781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.955
PM7_LUMO_Energy_ev	-4.373
PM7_COSMO_Area_square_ang	341.88
PM7_COSMO_Volue_cubic_ang	393.63
PM7_Electron_Affinity_ev	4.373
PM7_Ionization_Energy_ev	10.955
PM7_Energy_Gap_ev	6.582
PM7_Global_Hardness_ev	3.291
PM7_Global_Softness_ev	0.3038590094196293
PM7_Chemical_Potential_ev	-7.664
PM7_Electronigativity_ev	7.664
PM7_Back_Donation_Energy_ev	-0.82275
PM7_Electrophilicity_ev	8.923867517471892
OPENEYE_Name	[(1~{S})-2-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]ammonium
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CO)NC(=O)C(CO)[NH3+])O
Canonical_SMILES	OC[C@@H](C(=O)N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)[NH3+]
InChI	1/C13H19N7O5/c14-5(1-21)12(24)19-7-6(2-22)25-13(9(7)23)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/p+1/fC13H20N7O5/h14,19H,15H2/q+1
InChI_3D	1S/C13H19N7O5/c14-5(1-21)12(24)19-7-6(2-22)25-13(9(7)23)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/p+1/t5-,6+,7+,9+,13+/m0/s1
AuxInfo	1/1/N:12,11,1,2,13,9,7,3,8,5,4,6,10,19,18,15,14,16,20,17,25,24,23,21,22/F:m/rA:45cCCCCCCCCCCCCCNNNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s9;;s6s12;d1s4;s1d5;d2s3;s2s4s10;s5;s13;s6s7;d6;s9s10;s8;s11;s12;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s18;s18;s19;s19;s20;s23;s24;s25;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.5799,-5.6769,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;2.3196,-6.3187,0;3.2706,-6.6279,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.2216,-6.9371,0;2.9109,-4.9336,0;4.558,-5.4692,0;3.0528,-2.3694,0;.4908,-3.7742,0;5.5641,-1.0769,0;1.3686,-6.0094,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;2.4742,-5.8432,0;2.165,-6.7941,0;3.116,-7.1034,0;-.433,1.25,0;.433,1.25,0;4.067,-7.4126,0;4.3762,-6.4617,0;2.4218,-5.0375,0;.241,-4.2073,0;6.0529,-1.1821,0;1.2648,-5.5203,0;4.6971,-7.0918,0;
Duplicates	DB04024_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04024_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04024_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04024_p7.sdf