CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188503_s0_t1 (102810)

Formula C₁₈H₂₀N₅O₈P

MW 465.36

InChIKey VBBCLZAGEPZHBU-WAVQYLLINA-N

Entry_Date 2023-11-01

Net_Charge 0

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 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -0.7

logP 1.1055

PSA 204.85

MR 109.151

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.6549

PM7_Total_Energy_ev -5950.95501

PM7_Electronic_Energy_ev -52611.01967

PM7_Dipole_Debye 2.86989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -1.547

PM7_COSMO_Area_square_ang 381.5

PM7_COSMO_Volue_cubic_ang 482.56

PM7_Electron_Affinity_ev 1.547

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -5.428

PM7_Electronigativity_ev 5.428

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 3.7958237567637205

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (2-methylbenzoyl) phosphate

SMILES c1ccc(c(c1)C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3c[nH]c4c3ncnc4N)O)O)C

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(OC(=O)c2ccccc2C)O)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N

InChI 1/C18H20N5O8P/c1-9-4-2-3-5-10(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,(H3,19,20,21,27,28)/f/h22H,19H2

InChI_3D 1S/C18H21N5O8P/c1-9-4-2-3-5-10(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/h2-5,7-8,11,13-14,17,22,24-25H,6H2,1H3,(H,27,28)(H2,19,20,21)/t11-,13-,14-,17-/m1/s1

AuxInfo 1/6/N:17,2,1,4,3,18,7,8,6,5,15,9,13,14,10,11,16,12,23,19,20,21,22,28,29,25,24,26,31,27,30,32/E:(27,28)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCNNNN+NO-OOOOOOOPHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;s5;;s13;s13;s14;s6;s15;d7s10;s7d11;s8s9;d8s11s16;s10;;d12;;s15s16;s13;s14;s12;s18;s24d26s30s31;s1;s2;s3;s4;s7;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s21;s23;s23;s28;s29;/rC:.3135,-11.8904,0;-.6633,-12.1044,0;.6221,-10.9391,0;-1.3384,-11.3597,0;-.053,-10.1944,0;-1.0367,-10.4009,0;-.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;-1.7083,-9.66,0;.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;.6493,-12.2608,0;-.8155,-12.5807,0;1.111,-10.8342,0;-1.8269,-11.4667,0;-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;-1.3379,-9.3242,0;-2.0788,-9.9958,0;-2.0442,-9.2896,0;.9876,-5.8011,0;.0365,-5.4925,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates ChEBI188503_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188503_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188503_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188503_s0_t1.sdf

Formula	C₁₈H₂₀N₅O₈P
MW	465.36
InChIKey	VBBCLZAGEPZHBU-WAVQYLLINA-N
Entry_Date	2023-11-01
Net_Charge	0
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	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-0.7
logP	1.1055
PSA	204.85
MR	109.151
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.6549
PM7_Total_Energy_ev	-5950.95501
PM7_Electronic_Energy_ev	-52611.01967
PM7_Dipole_Debye	2.86989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-1.547
PM7_COSMO_Area_square_ang	381.5
PM7_COSMO_Volue_cubic_ang	482.56
PM7_Electron_Affinity_ev	1.547
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-5.428
PM7_Electronigativity_ev	5.428
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	3.7958237567637205
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (2-methylbenzoyl) phosphate
SMILES	c1ccc(c(c1)C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3c[nH]c4c3ncnc4N)O)O)C
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(OC(=O)c2ccccc2C)O)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N
InChI	1/C18H20N5O8P/c1-9-4-2-3-5-10(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,(H3,19,20,21,27,28)/f/h22H,19H2
InChI_3D	1S/C18H21N5O8P/c1-9-4-2-3-5-10(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/h2-5,7-8,11,13-14,17,22,24-25H,6H2,1H3,(H,27,28)(H2,19,20,21)/t11-,13-,14-,17-/m1/s1
AuxInfo	1/6/N:17,2,1,4,3,18,7,8,6,5,15,9,13,14,10,11,16,12,23,19,20,21,22,28,29,25,24,26,31,27,30,32/E:(27,28)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCNNNN+NO-OOOOOOOPHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;s5;;s13;s13;s14;s6;s15;d7s10;s7d11;s8s9;d8s11s16;s10;;d12;;s15s16;s13;s14;s12;s18;s24d26s30s31;s1;s2;s3;s4;s7;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s21;s23;s23;s28;s29;/rC:.3135,-11.8904,0;-.6633,-12.1044,0;.6221,-10.9391,0;-1.3384,-11.3597,0;-.053,-10.1944,0;-1.0367,-10.4009,0;-.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;-1.7083,-9.66,0;.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;.6493,-12.2608,0;-.8155,-12.5807,0;1.111,-10.8342,0;-1.8269,-11.4667,0;-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;-1.3379,-9.3242,0;-2.0788,-9.9958,0;-2.0442,-9.2896,0;.9876,-5.8011,0;.0365,-5.4925,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	ChEBI188503_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188503_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188503_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188503_s0_t1.sdf