CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188354_s0_t0 (102690)

Formula C₁₈H₁₉N₅O₈P

MW 464.35

InChIKey WXTLVJLDUDPDEL-SDRQFZCRNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -1.37

logP 0.726

PSA 204.85

MR 108.771

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.37923

PM7_Total_Energy_ev -5939.56234

PM7_Electronic_Energy_ev -49582.6318

PM7_Dipole_Debye 3.12314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.477

PM7_LUMO_Energy_ev 2.333

PM7_COSMO_Area_square_ang 406.82

PM7_COSMO_Volue_cubic_ang 480.32

PM7_Electron_Affinity_ev -2.333

PM7_Ionization_Energy_ev 5.477

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -1.572

PM7_Electronigativity_ev 1.572

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 0.31641280409731115

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 (2-phenylacetyl) phosphate

SMILES c1ccc(cc1)CC(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3cnc-4c([n-]cnc34)N)O)O

Canonical_SMILES O=C(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2N)O)Cc1ccccc1

InChI 1/C18H19N5O8P/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)6-10-4-2-1-3-5-10/h1-5,8-9,11,14-15,18,25-26H,6-7H2,(H2-,19,20,21,27,28)/q-1/f/h19H2

InChI_3D 1S/C18H21N5O8P/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)6-10-4-2-1-3-5-10/h1-5,8-9,11,14-15,18,25-26H,6-7,19H2,(H,20,21)(H,27,28)/t11-,14-,15-,18-/m1/s1

AuxInfo 1/6/N:1,2,3,4,5,17,18,7,8,6,15,12,9,13,14,10,11,16,23,19,20,21,22,25,28,29,24,26,31,27,30,32/E:(2,3)(4,5)(27,28)/F:m/E:m/CRV:20-1/rA:51cCCCCCCCCCCCCCCCCCCN-NNN+NO-OOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;;;s13;s13;s14;s6s12;s15;s7s10;d7s11;d8s9;s8d11s16;s10;;d12;;s15s16;s13;s14;s12;s18;s24d26s30s31;s1;s2;s3;s4;s5;s7;s8;s13;s14;s15;s16;s17;s17;s18;s18;s23;s23;s28;s29;/rC:10.5748,3.1691,0;9.5977,3.3823,0;10.8841,2.2181,0;8.9232,2.637,0;10.2096,1.4728,0;9.2258,1.6785,0;-.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;8.5547,.937,0;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;2.679,-5.6469,0;.4908,-3.7742,0;6.9061,.406,0;5.5641,-1.0769,0;6.2351,-.3355,0;10.9103,3.5398,0;9.4451,3.8584,0;11.3731,2.1136,0;8.4347,2.7436,0;10.3643,.9973,0;-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;8.184,1.2725,0;8.9255,.6015,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI188354_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188354_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188354_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188354_s0_t0.sdf

Formula	C₁₈H₁₉N₅O₈P
MW	464.35
InChIKey	WXTLVJLDUDPDEL-SDRQFZCRNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-1.37
logP	0.726
PSA	204.85
MR	108.771
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.37923
PM7_Total_Energy_ev	-5939.56234
PM7_Electronic_Energy_ev	-49582.6318
PM7_Dipole_Debye	3.12314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.477
PM7_LUMO_Energy_ev	2.333
PM7_COSMO_Area_square_ang	406.82
PM7_COSMO_Volue_cubic_ang	480.32
PM7_Electron_Affinity_ev	-2.333
PM7_Ionization_Energy_ev	5.477
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-1.572
PM7_Electronigativity_ev	1.572
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	0.31641280409731115
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 (2-phenylacetyl) phosphate
SMILES	c1ccc(cc1)CC(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3cnc-4c([n-]cnc34)N)O)O
Canonical_SMILES	O=C(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2N)O)Cc1ccccc1
InChI	1/C18H19N5O8P/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)6-10-4-2-1-3-5-10/h1-5,8-9,11,14-15,18,25-26H,6-7H2,(H2-,19,20,21,27,28)/q-1/f/h19H2
InChI_3D	1S/C18H21N5O8P/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)6-10-4-2-1-3-5-10/h1-5,8-9,11,14-15,18,25-26H,6-7,19H2,(H,20,21)(H,27,28)/t11-,14-,15-,18-/m1/s1
AuxInfo	1/6/N:1,2,3,4,5,17,18,7,8,6,15,12,9,13,14,10,11,16,23,19,20,21,22,25,28,29,24,26,31,27,30,32/E:(2,3)(4,5)(27,28)/F:m/E:m/CRV:20-1/rA:51cCCCCCCCCCCCCCCCCCCN-NNN+NO-OOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;;;s13;s13;s14;s6s12;s15;s7s10;d7s11;d8s9;s8d11s16;s10;;d12;;s15s16;s13;s14;s12;s18;s24d26s30s31;s1;s2;s3;s4;s5;s7;s8;s13;s14;s15;s16;s17;s17;s18;s18;s23;s23;s28;s29;/rC:10.5748,3.1691,0;9.5977,3.3823,0;10.8841,2.2181,0;8.9232,2.637,0;10.2096,1.4728,0;9.2258,1.6785,0;-.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;8.5547,.937,0;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;2.679,-5.6469,0;.4908,-3.7742,0;6.9061,.406,0;5.5641,-1.0769,0;6.2351,-.3355,0;10.9103,3.5398,0;9.4451,3.8584,0;11.3731,2.1136,0;8.4347,2.7436,0;10.3643,.9973,0;-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;8.184,1.2725,0;8.9255,.6015,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI188354_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188354_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188354_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188354_s0_t0.sdf