CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16174_s0_t0 (5443)

Formula C₁₀H₁₅N₅O₉P₂

MW 411.2

InChIKey NAEZJWYZLCTUTQ-FQUOODFWNA-O

Entry_Date 2023-11-01

Net_Charge 0

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 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -1.22

logP 0.0786

PSA 234.89

MR 84.2953

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -400.46249

PM7_Total_Energy_ev -5373.9241

PM7_Electronic_Energy_ev -38705.36432

PM7_Dipole_Debye 3.95437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -1.473

PM7_COSMO_Area_square_ang 341.83

PM7_COSMO_Volue_cubic_ang 396.4

PM7_Electron_Affinity_ev 1.473

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -5.3965

PM7_Electronigativity_ev 5.3965

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 3.711254269147445

OPENEYE_Name [(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate

SMILES c1[n-]c(c-2nc[n+](c2n1)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)n1cnc2c1nc[nH]c2N

InChI 1/C10H14N5O9P2/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,(H4-,11,12,13,17,18,19,20,21)/q-1/p+1/fC10H15N5O9P2/h17-18,20H,11H2/q

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/h3-7,16H,1-2,11H2,(H,12,13)(H,20,21)(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:6,10,1,2,7,8,9,3,4,5,15,11,12,13,14,19,20,21,16,22,17,23,18,24,25,26/E:(17,18)/CRV:12-1/rA:41cCCCCCCCCCCN-NNN+NOOOOOOOOOPPHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;s1s4;d1s5;d2s3;s2d5s9;s4;;;s8s9;s7;;;;s10;;d16s20s21s24;d17s22s23s24;s1;s2;s6;s6;s7;s8;s9;s10;s10;s15;s15;s19;s20;s21;s22;/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;3.4662,-9.7336,0;5.819,-6.4987,0;2.8702,-4.355,0;.7413,-6.3564,0;3.2456,-8.3367,0;4.8631,-9.5131,0;6.0395,-7.8956,0;4.422,-6.7192,0;4.6426,-8.1162,0;4.0544,-8.9249,0;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;-.433,1.25,0;.433,1.25,0;.2521,-6.4598,0;2.7888,-8.5398,0;5.3199,-9.3099,0;6.4963,-7.6925,0;

Duplicates ChEBI16174_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16174_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16174_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16174_s0_t0.sdf

Formula	C₁₀H₁₅N₅O₉P₂
MW	411.2
InChIKey	NAEZJWYZLCTUTQ-FQUOODFWNA-O
Entry_Date	2023-11-01
Net_Charge	0
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	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-1.22
logP	0.0786
PSA	234.89
MR	84.2953
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-400.46249
PM7_Total_Energy_ev	-5373.9241
PM7_Electronic_Energy_ev	-38705.36432
PM7_Dipole_Debye	3.95437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-1.473
PM7_COSMO_Area_square_ang	341.83
PM7_COSMO_Volue_cubic_ang	396.4
PM7_Electron_Affinity_ev	1.473
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-5.3965
PM7_Electronigativity_ev	5.3965
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	3.711254269147445
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
SMILES	c1[n-]c(c-2nc[n+](c2n1)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)n1cnc2c1nc[nH]c2N
InChI	1/C10H14N5O9P2/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,(H4-,11,12,13,17,18,19,20,21)/q-1/p+1/fC10H15N5O9P2/h17-18,20H,11H2/q
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/h3-7,16H,1-2,11H2,(H,12,13)(H,20,21)(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:6,10,1,2,7,8,9,3,4,5,15,11,12,13,14,19,20,21,16,22,17,23,18,24,25,26/E:(17,18)/CRV:12-1/rA:41cCCCCCCCCCCN-NNN+NOOOOOOOOOPPHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;s1s4;d1s5;d2s3;s2d5s9;s4;;;s8s9;s7;;;;s10;;d16s20s21s24;d17s22s23s24;s1;s2;s6;s6;s7;s8;s9;s10;s10;s15;s15;s19;s20;s21;s22;/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;3.4662,-9.7336,0;5.819,-6.4987,0;2.8702,-4.355,0;.7413,-6.3564,0;3.2456,-8.3367,0;4.8631,-9.5131,0;6.0395,-7.8956,0;4.422,-6.7192,0;4.6426,-8.1162,0;4.0544,-8.9249,0;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;-.433,1.25,0;.433,1.25,0;.2521,-6.4598,0;2.7888,-8.5398,0;5.3199,-9.3099,0;6.4963,-7.6925,0;
Duplicates	ChEBI16174_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16174_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16174_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16174_s0_t0.sdf