CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188484_s0_t0 (102789)

Formula C₁₈H₁₉N₅O₈P

MW 464.35

InChIKey YPWOBAREVQZYPT-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 10

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 -1.16

logP 1.1055

PSA 204.85

MR 109.151

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.33267

PM7_Total_Energy_ev -5939.8139

PM7_Electronic_Energy_ev -51748.03527

PM7_Dipole_Debye 7.27871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.408

PM7_LUMO_Energy_ev 2.325

PM7_COSMO_Area_square_ang 388.62

PM7_COSMO_Volue_cubic_ang 477.9

PM7_Electron_Affinity_ev -2.325

PM7_Ionization_Energy_ev 5.408

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -1.5415

PM7_Electronigativity_ev 1.5415

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 0.3072833635070477

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 (4-methylbenzoyl) phosphate

SMILES c1cc(ccc1C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3cnc-4c([n-]cnc34)N)O)O)C

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(OC(=O)c2ccc(cc2)C)O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2N

InChI 1/C18H19N5O8P/c1-9-2-4-10(5-3-9)18(26)31-32(27,28)29-6-11-13(24)14(25)17(30-11)23-8-22-12-15(19)20-7-21-16(12)23/h2-5,7-8,11,13-14,17,24-25H,6H2,1H3,(H2-,19,20,21,27,28)/q-1/f/h19H2

InChI_3D 1S/C18H21N5O8P/c1-9-2-4-10(5-3-9)18(26)31-32(27,28)29-6-11-13(24)14(25)17(30-11)23-8-22-12-15(19)20-7-21-16(12)23/h2-5,7-8,11,13-14,17,24-25H,6,19H2,1H3,(H,20,21)(H,27,28)/t11-,13-,14-,17-/m1/s1

AuxInfo 1/6/N:17,3,4,1,2,18,7,8,6,5,15,9,13,14,10,11,16,12,23,19,20,21,22,28,29,25,24,26,31,27,30,32/E:(2,3)(4,5)(27,28)/F:m/E:m/CRV:20-1/rA:51cCCCCCCCCCCCCCCCCCCN-NNN+NO-OOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d9;s9;s5;;s13;s13;s14;s6;s15;s7s10;d7s11;d8s9;s8d11s16;s10;;d12;;s15s16;s13;s14;s12;s18;s24d26s30s31;s1;s2;s3;s4;s7;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s23;s28;s29;/rC:.6186,-10.9353,0;-1.0317,-10.3999,0;.3084,-11.8915,0;-1.3419,-11.356,0;-.053,-10.1944,0;-.6735,-12.1067,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;.2556,-9.2432,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.9821,-13.0578,0;.512,-5.6468,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.846,-7.8578,0;1.2337,-9.0349,0;-1.0564,-7.2405,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.4138,-8.5003,0;.2034,-6.598,0;-.1052,-7.5492,0;1.1075,-10.8305,0;-1.3659,-10.028,0;.6442,-12.2619,0;-1.8313,-11.4587,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.5065,-13.2122,0;-1.4577,-12.9035,0;-1.1364,-13.5334,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates ChEBI188484_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188484_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188484_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188484_s0_t0.sdf

Formula	C₁₈H₁₉N₅O₈P
MW	464.35
InChIKey	YPWOBAREVQZYPT-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	10
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	-1.16
logP	1.1055
PSA	204.85
MR	109.151
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.33267
PM7_Total_Energy_ev	-5939.8139
PM7_Electronic_Energy_ev	-51748.03527
PM7_Dipole_Debye	7.27871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.408
PM7_LUMO_Energy_ev	2.325
PM7_COSMO_Area_square_ang	388.62
PM7_COSMO_Volue_cubic_ang	477.9
PM7_Electron_Affinity_ev	-2.325
PM7_Ionization_Energy_ev	5.408
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-1.5415
PM7_Electronigativity_ev	1.5415
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	0.3072833635070477
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 (4-methylbenzoyl) phosphate
SMILES	c1cc(ccc1C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3cnc-4c([n-]cnc34)N)O)O)C
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(OC(=O)c2ccc(cc2)C)O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2N
InChI	1/C18H19N5O8P/c1-9-2-4-10(5-3-9)18(26)31-32(27,28)29-6-11-13(24)14(25)17(30-11)23-8-22-12-15(19)20-7-21-16(12)23/h2-5,7-8,11,13-14,17,24-25H,6H2,1H3,(H2-,19,20,21,27,28)/q-1/f/h19H2
InChI_3D	1S/C18H21N5O8P/c1-9-2-4-10(5-3-9)18(26)31-32(27,28)29-6-11-13(24)14(25)17(30-11)23-8-22-12-15(19)20-7-21-16(12)23/h2-5,7-8,11,13-14,17,24-25H,6,19H2,1H3,(H,20,21)(H,27,28)/t11-,13-,14-,17-/m1/s1
AuxInfo	1/6/N:17,3,4,1,2,18,7,8,6,5,15,9,13,14,10,11,16,12,23,19,20,21,22,28,29,25,24,26,31,27,30,32/E:(2,3)(4,5)(27,28)/F:m/E:m/CRV:20-1/rA:51cCCCCCCCCCCCCCCCCCCN-NNN+NO-OOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d9;s9;s5;;s13;s13;s14;s6;s15;s7s10;d7s11;d8s9;s8d11s16;s10;;d12;;s15s16;s13;s14;s12;s18;s24d26s30s31;s1;s2;s3;s4;s7;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s23;s28;s29;/rC:.6186,-10.9353,0;-1.0317,-10.3999,0;.3084,-11.8915,0;-1.3419,-11.356,0;-.053,-10.1944,0;-.6735,-12.1067,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;.2556,-9.2432,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.9821,-13.0578,0;.512,-5.6468,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.846,-7.8578,0;1.2337,-9.0349,0;-1.0564,-7.2405,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.4138,-8.5003,0;.2034,-6.598,0;-.1052,-7.5492,0;1.1075,-10.8305,0;-1.3659,-10.028,0;.6442,-12.2619,0;-1.8313,-11.4587,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.5065,-13.2122,0;-1.4577,-12.9035,0;-1.1364,-13.5334,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	ChEBI188484_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188484_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188484_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188484_s0_t0.sdf