CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188492_s0_t1 (102798)

Formula C₁₇H₂₀N₅O₈P

MW 453.35

InChIKey XFEWSHRZZVKWNH-RCPSYSLXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

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 -1.57

logP 0.6156

PSA 204.85

MR 105.257

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.44556

PM7_Total_Energy_ev -5827.84111

PM7_Electronic_Energy_ev -50592.29773

PM7_Dipole_Debye 7.73644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -1.409

PM7_COSMO_Area_square_ang 374.61

PM7_COSMO_Volue_cubic_ang 464.9

PM7_Electron_Affinity_ev 1.409

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 7.287

PM7_Global_Hardness_ev 3.6435

PM7_Global_Softness_ev 0.2744613695622341

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -0.910875

PM7_Electrophilicity_ev 3.503191471112941

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 cyclohexa-2,5-diene-1-carbonyl phosphate

SMILES C1=CC(C=CC1)C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3c[nH]c4c3ncnc4N)O)O

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(OC(=O)[C@@H]2C=CCC=C2)O)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N

InChI 1/C17H20N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h2-5,7-10,12-13,16,23-24H,1,6H2,(H3,18,19,20,26,27)/f/h21H,18H2

InChI_3D 1S/C17H21N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h2-5,7-10,12-13,16,21,23-24H,1,6H2,(H,26,27)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1

AuxInfo 1/6/N:11,1,2,3,4,17,5,6,12,15,7,13,14,8,9,16,10,22,18,19,20,21,27,28,24,23,25,30,26,29,31/E:(2,3)(4,5)(26,27)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNNN+NO-OOOOOOOPHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;d7;s7;;s1s2;s3s4s10;;s13;s13;s14;s15;d5s8;s5d9;s6s7;d6s9s16;s8;;d10;;s15s16;s13;s14;s10;s17;s23d25s29s30;s1;s2;s3;s4;s5;s6;s11;s11;s12;s13;s14;s15;s16;s17;s17;s20;s22;s22;s27;s28;/rC:9.987,2.9585,0;8.2534,3.0302,0;9.9486,1.9593,0;8.2059,2.0262,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;7.8837,.1956,0;9.144,3.4964,0;9.058,1.4931,0;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;2.679,-5.6469,0;.4908,-3.7742,0;6.9061,.406,0;5.5641,-1.0769,0;6.2351,-.3355,0;10.43,3.1904,0;7.8319,3.2992,0;10.3713,1.6922,0;7.7629,1.7943,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;9.4816,3.8652,0;8.8391,3.8927,0;9.3641,1.0977,0;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;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI188492_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188492_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188492_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188492_s0_t1.sdf

Formula	C₁₇H₂₀N₅O₈P
MW	453.35
InChIKey	XFEWSHRZZVKWNH-RCPSYSLXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
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	-1.57
logP	0.6156
PSA	204.85
MR	105.257
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.44556
PM7_Total_Energy_ev	-5827.84111
PM7_Electronic_Energy_ev	-50592.29773
PM7_Dipole_Debye	7.73644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-1.409
PM7_COSMO_Area_square_ang	374.61
PM7_COSMO_Volue_cubic_ang	464.9
PM7_Electron_Affinity_ev	1.409
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	7.287
PM7_Global_Hardness_ev	3.6435
PM7_Global_Softness_ev	0.2744613695622341
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-0.910875
PM7_Electrophilicity_ev	3.503191471112941
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 cyclohexa-2,5-diene-1-carbonyl phosphate
SMILES	C1=CC(C=CC1)C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3c[nH]c4c3ncnc4N)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(OC(=O)[C@@H]2C=CCC=C2)O)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N
InChI	1/C17H20N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h2-5,7-10,12-13,16,23-24H,1,6H2,(H3,18,19,20,26,27)/f/h21H,18H2
InChI_3D	1S/C17H21N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h2-5,7-10,12-13,16,21,23-24H,1,6H2,(H,26,27)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1
AuxInfo	1/6/N:11,1,2,3,4,17,5,6,12,15,7,13,14,8,9,16,10,22,18,19,20,21,27,28,24,23,25,30,26,29,31/E:(2,3)(4,5)(26,27)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNNN+NO-OOOOOOOPHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;d7;s7;;s1s2;s3s4s10;;s13;s13;s14;s15;d5s8;s5d9;s6s7;d6s9s16;s8;;d10;;s15s16;s13;s14;s10;s17;s23d25s29s30;s1;s2;s3;s4;s5;s6;s11;s11;s12;s13;s14;s15;s16;s17;s17;s20;s22;s22;s27;s28;/rC:9.987,2.9585,0;8.2534,3.0302,0;9.9486,1.9593,0;8.2059,2.0262,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;7.8837,.1956,0;9.144,3.4964,0;9.058,1.4931,0;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;2.679,-5.6469,0;.4908,-3.7742,0;6.9061,.406,0;5.5641,-1.0769,0;6.2351,-.3355,0;10.43,3.1904,0;7.8319,3.2992,0;10.3713,1.6922,0;7.7629,1.7943,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;9.4816,3.8652,0;8.8391,3.8927,0;9.3641,1.0977,0;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;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI188492_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188492_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188492_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188492_s0_t1.sdf