CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188464_s0_t0 (102772)

Formula C₁₇H₁₈N₆O₈P

MW 465.34

InChIKey GEAYYFBPRUQTAE-OVVGLXLHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -1.89

logP 0.9605

PSA 230.87

MR 108.59

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.23556

PM7_Total_Energy_ev -5989.48315

PM7_Electronic_Energy_ev -52035.73026

PM7_Dipole_Debye 11.36449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.492

PM7_LUMO_Energy_ev 1.844

PM7_COSMO_Area_square_ang 371.51

PM7_COSMO_Volue_cubic_ang 481.13

PM7_Electron_Affinity_ev -1.844

PM7_Ionization_Energy_ev 5.492

PM7_Energy_Gap_ev 7.336

PM7_Global_Hardness_ev 3.668

PM7_Global_Softness_ev 0.27262813522355506

PM7_Chemical_Potential_ev -1.824

PM7_Electronigativity_ev 1.824

PM7_Back_Donation_Energy_ev -0.917

PM7_Electrophilicity_ev 0.45351363140676115

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

SMILES c1ccc(c(c1)C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3cnc-4c([n-]cnc34)N)O)O)N

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(OC(=O)c2ccccc2N)O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2N

InChI 1/C17H19N6O8P/c18-9-4-2-1-3-8(9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H5,18,19,20,21,26,27,28)/p-1/fC17H18N6O8P/h18-19H2/q-1

InChI_3D 1S/C17H20N6O8P/c18-9-4-2-1-3-8(9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5,18-19H2,(H,20,21)(H,27,28)/t10-,12-,13-,16-/m1/s1

AuxInfo 1/6/N:1,2,3,4,17,7,8,5,6,15,9,13,14,10,11,16,12,22,23,18,19,20,21,28,29,25,24,26,31,27,30,32/E:(27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCN-NNN+NNO-OOOOOOOPHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;s5;;s13;s13;s14;s15;s7s10;d7s11;d8s9;s8d11s16;s6;s10;;d12;;s15s16;s13;s14;s12;s17;s24d26s30s31;s1;s2;s3;s4;s7;s8;s13;s14;s15;s16;s17;s17;s22;s22;s23;s23;s28;s29;/rC:8.9147,2.6344,0;9.8936,2.4297,0;8.2437,1.8929,0;10.2046,1.4738,0;8.5547,.937,0;9.5368,.7226,0;-.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;9.8462,-.2283,0;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;8.76,3.1098,0;10.2275,2.8019,0;7.7548,1.9973,0;10.694,1.3715,0;-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;10.3353,-.332,0;9.5118,-.6,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI188464_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188464_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188464_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188464_s0_t0.sdf

Formula	C₁₇H₁₈N₆O₈P
MW	465.34
InChIKey	GEAYYFBPRUQTAE-OVVGLXLHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-1.89
logP	0.9605
PSA	230.87
MR	108.59
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.23556
PM7_Total_Energy_ev	-5989.48315
PM7_Electronic_Energy_ev	-52035.73026
PM7_Dipole_Debye	11.36449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.492
PM7_LUMO_Energy_ev	1.844
PM7_COSMO_Area_square_ang	371.51
PM7_COSMO_Volue_cubic_ang	481.13
PM7_Electron_Affinity_ev	-1.844
PM7_Ionization_Energy_ev	5.492
PM7_Energy_Gap_ev	7.336
PM7_Global_Hardness_ev	3.668
PM7_Global_Softness_ev	0.27262813522355506
PM7_Chemical_Potential_ev	-1.824
PM7_Electronigativity_ev	1.824
PM7_Back_Donation_Energy_ev	-0.917
PM7_Electrophilicity_ev	0.45351363140676115
OPENEYE_Name	(2-aminobenzoyl) [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	c1ccc(c(c1)C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3cnc-4c([n-]cnc34)N)O)O)N
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(OC(=O)c2ccccc2N)O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2N
InChI	1/C17H19N6O8P/c18-9-4-2-1-3-8(9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H5,18,19,20,21,26,27,28)/p-1/fC17H18N6O8P/h18-19H2/q-1
InChI_3D	1S/C17H20N6O8P/c18-9-4-2-1-3-8(9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5,18-19H2,(H,20,21)(H,27,28)/t10-,12-,13-,16-/m1/s1
AuxInfo	1/6/N:1,2,3,4,17,7,8,5,6,15,9,13,14,10,11,16,12,22,23,18,19,20,21,28,29,25,24,26,31,27,30,32/E:(27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCN-NNN+NNO-OOOOOOOPHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;s5;;s13;s13;s14;s15;s7s10;d7s11;d8s9;s8d11s16;s6;s10;;d12;;s15s16;s13;s14;s12;s17;s24d26s30s31;s1;s2;s3;s4;s7;s8;s13;s14;s15;s16;s17;s17;s22;s22;s23;s23;s28;s29;/rC:8.9147,2.6344,0;9.8936,2.4297,0;8.2437,1.8929,0;10.2046,1.4738,0;8.5547,.937,0;9.5368,.7226,0;-.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;9.8462,-.2283,0;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;8.76,3.1098,0;10.2275,2.8019,0;7.7548,1.9973,0;10.694,1.3715,0;-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;10.3353,-.332,0;9.5118,-.6,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI188464_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188464_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188464_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188464_s0_t0.sdf