CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188494_s0_t0 (102801)

Formula C₁₇H₁₇N₅O₉P

MW 466.32

InChIKey XPSPGVMCEKCIDB-VXCDPLHZNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -2.34

logP 0.5027

PSA 225.08

MR 106.208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.03442

PM7_Total_Energy_ev -6084.02979

PM7_Electronic_Energy_ev -52786.74386

PM7_Dipole_Debye 10.88309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.646

PM7_LUMO_Energy_ev 2.153

PM7_COSMO_Area_square_ang 359.28

PM7_COSMO_Volue_cubic_ang 476.35

PM7_Electron_Affinity_ev -2.153

PM7_Ionization_Energy_ev 5.646

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -1.7465

PM7_Electronigativity_ev 1.7465

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 0.39110940505192976

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (3-hydroxybenzoyl) phosphate

SMILES c1cc(cc(c1)O)C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3cnc-4c([n-]cnc34)N)O)O

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(OC(=O)c2cccc(c2)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2N

InChI 1/C17H17N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-2-1-3-9(23)4-8/h1-4,6-7,10,12-13,16,24-25H,5H2,(H3-,18,19,20,23,27,28)/q-1/f/h23H,18H2

InChI_3D 1S/C17H19N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-2-1-3-9(23)4-8/h1-4,6-7,10,12-13,16,23-25H,5,18H2,(H,19,20)(H,27,28)/t10-,12-,13-,16-/m1/s1

AuxInfo 1/6/N:1,2,3,4,17,7,8,5,6,15,9,13,14,10,11,16,12,22,18,19,20,21,27,28,29,24,23,25,31,26,30,32/E:(27,28)/F:m/E:m/CRV:19-1/rA:49cCCCCCCCCCCCCCCCCCN-NNN+NO-OOOOOOOOPHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;d9;s9;s5;;s13;s13;s14;s15;s7s10;d7s11;d8s9;s8d11s16;s10;;d12;;s15s16;s6;s13;s14;s12;s17;s23d25s30s31;s1;s2;s3;s4;s7;s8;s13;s14;s15;s16;s17;s17;s22;s22;s27;s28;s29;/rC:10.2069,1.4666,0;9.5327,.728,0;9.9001,2.4238,0;8.2479,1.8942,0;8.5547,.937,0;8.9191,2.6425,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;7.8837,.1956,0;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;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9765,-1.0065,0;8.1903,-.7563,0;5.4937,.3355,0;3.0528,-2.3694,0;8.6139,3.5948,0;2.679,-5.6469,0;.4908,-3.7742,0;6.9061,.406,0;5.5641,-1.0769,0;6.2351,-.3355,0;10.6955,1.36,0;9.6853,.2519,0;10.2373,2.793,0;7.759,1.9987,0;-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;-.433,1.25,0;.433,1.25,0;8.9499,3.965,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI188494_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188494_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188494_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188494_s0_t0.sdf

Formula	C₁₇H₁₇N₅O₉P
MW	466.32
InChIKey	XPSPGVMCEKCIDB-VXCDPLHZNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-2.34
logP	0.5027
PSA	225.08
MR	106.208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.03442
PM7_Total_Energy_ev	-6084.02979
PM7_Electronic_Energy_ev	-52786.74386
PM7_Dipole_Debye	10.88309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.646
PM7_LUMO_Energy_ev	2.153
PM7_COSMO_Area_square_ang	359.28
PM7_COSMO_Volue_cubic_ang	476.35
PM7_Electron_Affinity_ev	-2.153
PM7_Ionization_Energy_ev	5.646
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-1.7465
PM7_Electronigativity_ev	1.7465
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	0.39110940505192976
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (3-hydroxybenzoyl) phosphate
SMILES	c1cc(cc(c1)O)C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3cnc-4c([n-]cnc34)N)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(OC(=O)c2cccc(c2)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2N
InChI	1/C17H17N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-2-1-3-9(23)4-8/h1-4,6-7,10,12-13,16,24-25H,5H2,(H3-,18,19,20,23,27,28)/q-1/f/h23H,18H2
InChI_3D	1S/C17H19N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-2-1-3-9(23)4-8/h1-4,6-7,10,12-13,16,23-25H,5,18H2,(H,19,20)(H,27,28)/t10-,12-,13-,16-/m1/s1
AuxInfo	1/6/N:1,2,3,4,17,7,8,5,6,15,9,13,14,10,11,16,12,22,18,19,20,21,27,28,29,24,23,25,31,26,30,32/E:(27,28)/F:m/E:m/CRV:19-1/rA:49cCCCCCCCCCCCCCCCCCN-NNN+NO-OOOOOOOOPHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;d9;s9;s5;;s13;s13;s14;s15;s7s10;d7s11;d8s9;s8d11s16;s10;;d12;;s15s16;s6;s13;s14;s12;s17;s23d25s30s31;s1;s2;s3;s4;s7;s8;s13;s14;s15;s16;s17;s17;s22;s22;s27;s28;s29;/rC:10.2069,1.4666,0;9.5327,.728,0;9.9001,2.4238,0;8.2479,1.8942,0;8.5547,.937,0;8.9191,2.6425,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;7.8837,.1956,0;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;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9765,-1.0065,0;8.1903,-.7563,0;5.4937,.3355,0;3.0528,-2.3694,0;8.6139,3.5948,0;2.679,-5.6469,0;.4908,-3.7742,0;6.9061,.406,0;5.5641,-1.0769,0;6.2351,-.3355,0;10.6955,1.36,0;9.6853,.2519,0;10.2373,2.793,0;7.759,1.9987,0;-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;-.433,1.25,0;.433,1.25,0;8.9499,3.965,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI188494_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188494_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188494_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188494_s0_t0.sdf