CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02023 (2276)

Formula C₁₀H₁₄N₅O₈P

MW 363.22

InChIKey AQIVLFLYHYFRKU-QDEQSPKBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.74

logP -1.666

PSA 215.59

MR 78.0737

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.43803

PM7_Total_Energy_ev -4888.72825

PM7_Electronic_Energy_ev -35682.73483

PM7_Dipole_Debye 6.10329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -0.361

PM7_COSMO_Area_square_ang 296.21

PM7_COSMO_Volue_cubic_ang 348.38

PM7_Electron_Affinity_ev 0.361

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -4.467

PM7_Electronigativity_ev 4.467

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 2.429869581100828

OPENEYE_Name [(2~{R},3~{S},5~{R})-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c12c(nc([nH]c1=O)N)n(c(=O)[nH]2)C3CC(C(O3)COP(=O)(O)O)O

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1c(=O)[nH]c2c1nc(N)[nH]c2=O

InChI 1/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/f/h12,14,19-20H,11H2

InChI_3D 1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1

AuxInfo 1/1/N:6,10,7,8,9,1,2,3,4,5,15,12,11,13,14,20,16,17,18,21,22,23,19,24/E:(19,20,21)/F:6,10,7,8,9,1,2,3,4,5,15,12,11,13,14,20,16,17,21,22,18,23,19,24/E:(19,20)/rA:38cCCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s7;s6;s8;s2d4;s1s5;s3s4;s2s5s9;s4;d3;d5;;s8s9;s7;;;s10;d18s21s22s23;s6;s6;s7;s8;s9;s10;s10;s12;s13;s15;s15;s20;s21;s22;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;3.4178,-1.0114,0;6.0395,-7.8956,0;2.8702,-4.355,0;.7413,-6.3564,0;4.6426,-8.1162,0;5.819,-6.4987,0;4.422,-6.7192,0;5.2308,-7.3074,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;1.9803,.2786,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.2521,-6.4598,0;4.8457,-8.573,0;5.6158,-6.0419,0;

Duplicates DB02023

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02023.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02023.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02023.sdf

Formula	C₁₀H₁₄N₅O₈P
MW	363.22
InChIKey	AQIVLFLYHYFRKU-QDEQSPKBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.74
logP	-1.666
PSA	215.59
MR	78.0737
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.43803
PM7_Total_Energy_ev	-4888.72825
PM7_Electronic_Energy_ev	-35682.73483
PM7_Dipole_Debye	6.10329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-0.361
PM7_COSMO_Area_square_ang	296.21
PM7_COSMO_Volue_cubic_ang	348.38
PM7_Electron_Affinity_ev	0.361
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-4.467
PM7_Electronigativity_ev	4.467
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	2.429869581100828
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c12c(nc([nH]c1=O)N)n(c(=O)[nH]2)C3CC(C(O3)COP(=O)(O)O)O
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1c(=O)[nH]c2c1nc(N)[nH]c2=O
InChI	1/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/f/h12,14,19-20H,11H2
InChI_3D	1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1
AuxInfo	1/1/N:6,10,7,8,9,1,2,3,4,5,15,12,11,13,14,20,16,17,18,21,22,23,19,24/E:(19,20,21)/F:6,10,7,8,9,1,2,3,4,5,15,12,11,13,14,20,16,17,21,22,18,23,19,24/E:(19,20)/rA:38cCCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s7;s6;s8;s2d4;s1s5;s3s4;s2s5s9;s4;d3;d5;;s8s9;s7;;;s10;d18s21s22s23;s6;s6;s7;s8;s9;s10;s10;s12;s13;s15;s15;s20;s21;s22;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;3.4178,-1.0114,0;6.0395,-7.8956,0;2.8702,-4.355,0;.7413,-6.3564,0;4.6426,-8.1162,0;5.819,-6.4987,0;4.422,-6.7192,0;5.2308,-7.3074,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;1.9803,.2786,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.2521,-6.4598,0;4.8457,-8.573,0;5.6158,-6.0419,0;
Duplicates	DB02023
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02023.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02023.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02023.sdf