CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16174_s0_t1 (5444)

Formula C₁₀H₁₃N₅O₉P₂

MW 409.19

InChIKey RJBPWRHTWCHIFB-UBGJRRARNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -3.77

logP 0.0786

PSA 234.89

MR 84.2953

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -415.57138

PM7_Total_Energy_ev -5347.71686

PM7_Electronic_Energy_ev -41214.42108

PM7_Dipole_Debye 17.6442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.17

PM7_LUMO_Energy_ev 4.53

PM7_COSMO_Area_square_ang 296.33

PM7_COSMO_Volue_cubic_ang 372.74

PM7_Electron_Affinity_ev -4.53

PM7_Ionization_Energy_ev 1.17

PM7_Energy_Gap_ev 5.7

PM7_Global_Hardness_ev 2.85

PM7_Global_Softness_ev 0.3508771929824561

PM7_Chemical_Potential_ev 1.68

PM7_Electronigativity_ev -1.68

PM7_Back_Donation_Energy_ev -0.7125

PM7_Electrophilicity_ev 0.49515789473684213

OPENEYE_Name [[(2~{R},3~{S},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] phosphate

SMILES c1nc(c2c(n1)[n+](c[nH]2)C3CC(C(O3)COP(=O)([O-])OP(=O)([O-])[O-])O)N

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(OP(=O)(O)O)O)n1c[nH]c2c1ncnc2N

InChI 1/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H5,11,12,13,17,18,19,20,21)/p-2/fC10H13N5O9P2/h14H,11H2/q-2

InChI_3D 1S/C10H16N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,14,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

AuxInfo 1/6/N:6,10,1,2,7,8,9,3,4,5,15,11,12,13,14,19,16,20,21,17,22,23,18,24,25,26/E:(17,18,19)(20,21)/F:m/E:m/rA:39cCCCCCCCCCCNNNN+NOOOOO-O-O-OOPPHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;s2s3;d2s5s9;s4;;;s8s9;s7;;;;s10;;d16s20s21s24;d17s22s23s24;s1;s2;s6;s6;s7;s8;s9;s10;s10;s13;s15;s15;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;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;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;7.6569,-9.072,0;4.6426,-8.1162,0;2.8702,-4.355,0;.7413,-6.3564,0;6.26,-9.2926,0;7.4364,-7.6751,0;5.819,-6.4987,0;4.422,-6.7192,0;6.0395,-7.8956,0;6.8482,-8.4838,0;5.2308,-7.3074,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.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;-.433,1.25,0;.433,1.25,0;.2521,-6.4598,0;

Duplicates ChEBI16174_s0_t1;ChEBI57667_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16174_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16174_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16174_s0_t1.sdf

Formula	C₁₀H₁₃N₅O₉P₂
MW	409.19
InChIKey	RJBPWRHTWCHIFB-UBGJRRARNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-3.77
logP	0.0786
PSA	234.89
MR	84.2953
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-415.57138
PM7_Total_Energy_ev	-5347.71686
PM7_Electronic_Energy_ev	-41214.42108
PM7_Dipole_Debye	17.6442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.17
PM7_LUMO_Energy_ev	4.53
PM7_COSMO_Area_square_ang	296.33
PM7_COSMO_Volue_cubic_ang	372.74
PM7_Electron_Affinity_ev	-4.53
PM7_Ionization_Energy_ev	1.17
PM7_Energy_Gap_ev	5.7
PM7_Global_Hardness_ev	2.85
PM7_Global_Softness_ev	0.3508771929824561
PM7_Chemical_Potential_ev	1.68
PM7_Electronigativity_ev	-1.68
PM7_Back_Donation_Energy_ev	-0.7125
PM7_Electrophilicity_ev	0.49515789473684213
OPENEYE_Name	[[(2~{R},3~{S},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] phosphate
SMILES	c1nc(c2c(n1)[n+](c[nH]2)C3CC(C(O3)COP(=O)([O-])OP(=O)([O-])[O-])O)N
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(OP(=O)(O)O)O)n1c[nH]c2c1ncnc2N
InChI	1/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H5,11,12,13,17,18,19,20,21)/p-2/fC10H13N5O9P2/h14H,11H2/q-2
InChI_3D	1S/C10H16N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,14,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
AuxInfo	1/6/N:6,10,1,2,7,8,9,3,4,5,15,11,12,13,14,19,16,20,21,17,22,23,18,24,25,26/E:(17,18,19)(20,21)/F:m/E:m/rA:39cCCCCCCCCCCNNNN+NOOOOO-O-O-OOPPHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;s2s3;d2s5s9;s4;;;s8s9;s7;;;;s10;;d16s20s21s24;d17s22s23s24;s1;s2;s6;s6;s7;s8;s9;s10;s10;s13;s15;s15;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;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;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;7.6569,-9.072,0;4.6426,-8.1162,0;2.8702,-4.355,0;.7413,-6.3564,0;6.26,-9.2926,0;7.4364,-7.6751,0;5.819,-6.4987,0;4.422,-6.7192,0;6.0395,-7.8956,0;6.8482,-8.4838,0;5.2308,-7.3074,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.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;-.433,1.25,0;.433,1.25,0;.2521,-6.4598,0;
Duplicates	ChEBI16174_s0_t1;ChEBI57667_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16174_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16174_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16174_s0_t1.sdf