CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188491_s0_t0 (102795)

Formula C₁₇H₁₉N₅O₈P

MW 452.34

InChIKey RHNSZXXAMLBYCW-DZQCGVKKNA-N

Entry_Date 2023-11-01

Net_Charge -1

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 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -2.13

logP 0.7597

PSA 204.85

MR 105.257

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.45835

PM7_Total_Energy_ev -5816.43885

PM7_Electronic_Energy_ev -46735.06012

PM7_Dipole_Debye 11.49253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.982

PM7_LUMO_Energy_ev 1.706

PM7_COSMO_Area_square_ang 403.1

PM7_COSMO_Volue_cubic_ang 465.94

PM7_Electron_Affinity_ev -1.706

PM7_Ionization_Energy_ev 5.982

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -2.138

PM7_Electronigativity_ev 2.138

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 0.5945686784599375

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 cyclohexa-1,4-diene-1-carbonyl phosphate

SMILES C1=CCC(=CC1)C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3cnc-4c([n-]cnc34)N)O)O

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(OC(=O)C2=CCC=CC2)O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2N

InChI 1/C17H19N5O8P/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/h1-2,5,7-8,10,12-13,16,23-24H,3-4,6H2,(H2-,18,19,20,26,27)/q-1/f/h18H2

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/h1-2,5,7-8,10,12-13,16,23-24H,3-4,6,18H2,(H,19,20)(H,26,27)/t10-,12-,13-,16-/m1/s1

AuxInfo 1/6/N:1,2,11,12,3,17,4,5,7,15,6,13,14,8,9,16,10,22,18,19,20,21,27,28,24,23,25,30,26,29,31/E:(26,27)/F:m/E:m/CRV:19-1/rA:50cCCCCCCCCCCCCCCCCCN-NNN+NO-OOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d6;s6;s7;s1s3;s2s7;;s13;s13;s14;s15;s4s8;d4s9;d5s6;s5d9s16;s8;;d10;;s15s16;s13;s14;s10;s17;s23d25s29s30;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s22;s22;s27;s28;/rC:9.9037,2.4276,0;10.2131,1.4766,0;8.2522,1.8955,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;8.5547,.937,0;;.868,-1.515,0;7.8837,.1956,0;8.9267,2.6408,0;9.5386,.7313,0;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;10.2393,2.7983,0;10.7021,1.3722,0;7.7637,2.0022,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;9.1161,3.1036,0;8.5036,2.9073,0;9.352,.2675,0;9.9625,.4661,0;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;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI188491_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188491_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188491_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188491_s0_t0.sdf

Formula	C₁₇H₁₉N₅O₈P
MW	452.34
InChIKey	RHNSZXXAMLBYCW-DZQCGVKKNA-N
Entry_Date	2023-11-01
Net_Charge	-1
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	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-2.13
logP	0.7597
PSA	204.85
MR	105.257
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.45835
PM7_Total_Energy_ev	-5816.43885
PM7_Electronic_Energy_ev	-46735.06012
PM7_Dipole_Debye	11.49253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.982
PM7_LUMO_Energy_ev	1.706
PM7_COSMO_Area_square_ang	403.1
PM7_COSMO_Volue_cubic_ang	465.94
PM7_Electron_Affinity_ev	-1.706
PM7_Ionization_Energy_ev	5.982
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-2.138
PM7_Electronigativity_ev	2.138
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	0.5945686784599375
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 cyclohexa-1,4-diene-1-carbonyl phosphate
SMILES	C1=CCC(=CC1)C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3cnc-4c([n-]cnc34)N)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(OC(=O)C2=CCC=CC2)O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2N
InChI	1/C17H19N5O8P/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/h1-2,5,7-8,10,12-13,16,23-24H,3-4,6H2,(H2-,18,19,20,26,27)/q-1/f/h18H2
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/h1-2,5,7-8,10,12-13,16,23-24H,3-4,6,18H2,(H,19,20)(H,26,27)/t10-,12-,13-,16-/m1/s1
AuxInfo	1/6/N:1,2,11,12,3,17,4,5,7,15,6,13,14,8,9,16,10,22,18,19,20,21,27,28,24,23,25,30,26,29,31/E:(26,27)/F:m/E:m/CRV:19-1/rA:50cCCCCCCCCCCCCCCCCCN-NNN+NO-OOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d6;s6;s7;s1s3;s2s7;;s13;s13;s14;s15;s4s8;d4s9;d5s6;s5d9s16;s8;;d10;;s15s16;s13;s14;s10;s17;s23d25s29s30;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s22;s22;s27;s28;/rC:9.9037,2.4276,0;10.2131,1.4766,0;8.2522,1.8955,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;8.5547,.937,0;;.868,-1.515,0;7.8837,.1956,0;8.9267,2.6408,0;9.5386,.7313,0;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;10.2393,2.7983,0;10.7021,1.3722,0;7.7637,2.0022,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;9.1161,3.1036,0;8.5036,2.9073,0;9.352,.2675,0;9.9625,.4661,0;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;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI188491_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188491_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188491_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188491_s0_t0.sdf