CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189076_s0_p7 (103332)

Formula C₁₀H₁₁N₅O₁₄P₃

MW 518.14

InChIKey IXGYNRSZFKZZJT-KJARGYOENA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 47

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 19

HB_Donor 7

HB_Acceptor 12

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 19

Lipinski_Violations 2

XLogP3 0

XLogP -7.4

logP -3.7903

PSA 332.53

MR 101.076

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -528.01235

PM7_Total_Energy_ev -6969.16434

PM7_Electronic_Energy_ev -58075.97831

PM7_Dipole_Debye 17.57649

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.171

PM7_LUMO_Energy_ev 5.223

PM7_COSMO_Area_square_ang 339.39

PM7_COSMO_Volue_cubic_ang 451.11

PM7_Electron_Affinity_ev -5.223

PM7_Ionization_Energy_ev -1.171

PM7_Energy_Gap_ev 4.052

PM7_Global_Hardness_ev 2.026

PM7_Global_Softness_ev 0.49358341559723595

PM7_Chemical_Potential_ev 3.197

PM7_Electronigativity_ev -3.197

PM7_Back_Donation_Energy_ev -0.5065

PM7_Electrophilicity_ev 2.5224109081934847

OPENEYE_Name [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-8-oxo-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate

SMILES c1nc2=[N+](C(=O)N=c2c(n1)N)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)[N]1=c2ncnc(c2=NC1=O)N

InChI 1/C10H14N5O14P3/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,11,16-17H,1H2,(H4,19,20,21,22,23,24,25)/p-3/fC10H11N5O14P3/h11H/q-3

InChI_3D 1S/C10H15N5O14P3/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,11,12,13)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1

AuxInfo 1/6/N:10,1,8,2,6,7,3,4,9,5,15,12,11,13,14,25,26,20,16,17,21,18,22,19,23,27,24,28,29,30,31,32/E:(19,20,21)(22,23)(24,25)/F:m/E:m/rA:43cCCCCCCCCCCNNNN+NO-O-O-O-OOOOOOOOOOPPPHHHHHHHHHHH/rB:;s2;s2;;;s6;s6;s7;s8;d1s4;s1d3;d2s5;d4s5s9;s3;;;;;d5;;;;s8s9;s6;s7;s10;;;s16s17d21s28;s18d22s27s29;s19d23s28s29;s1;s6;s7;s8;s9;s10;s10;s15;s15;s25;s26;/rC:-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;2.4178,-1.0115,0;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;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.5902,3.3717,0;8.1777,3.3013,0;5.4937,.3355,0;8.3186,.4764,0;3.4178,-1.0114,0;9.6606,1.9593,0;6.9765,-1.0065,0;6.8357,1.8184,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;8.2481,1.8888,0;6.9061,.406,0;8.9191,2.6303,0;6.2351,-.3355,0;7.5771,1.1474,0;-1.3007,-1.7643,0;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 ChEBI189076_s0_p7;ChEBI189100_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189076_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189076_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189076_s0_p7.sdf

Formula	C₁₀H₁₁N₅O₁₄P₃
MW	518.14
InChIKey	IXGYNRSZFKZZJT-KJARGYOENA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	47
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	19
HB_Donor	7
HB_Acceptor	12
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	19
Lipinski_Violations	2
XLogP3	0
XLogP	-7.4
logP	-3.7903
PSA	332.53
MR	101.076
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-528.01235
PM7_Total_Energy_ev	-6969.16434
PM7_Electronic_Energy_ev	-58075.97831
PM7_Dipole_Debye	17.57649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.171
PM7_LUMO_Energy_ev	5.223
PM7_COSMO_Area_square_ang	339.39
PM7_COSMO_Volue_cubic_ang	451.11
PM7_Electron_Affinity_ev	-5.223
PM7_Ionization_Energy_ev	-1.171
PM7_Energy_Gap_ev	4.052
PM7_Global_Hardness_ev	2.026
PM7_Global_Softness_ev	0.49358341559723595
PM7_Chemical_Potential_ev	3.197
PM7_Electronigativity_ev	-3.197
PM7_Back_Donation_Energy_ev	-0.5065
PM7_Electrophilicity_ev	2.5224109081934847
OPENEYE_Name	[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-8-oxo-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate
SMILES	c1nc2=[N+](C(=O)N=c2c(n1)N)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)[N]1=c2ncnc(c2=NC1=O)N
InChI	1/C10H14N5O14P3/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,11,16-17H,1H2,(H4,19,20,21,22,23,24,25)/p-3/fC10H11N5O14P3/h11H/q-3
InChI_3D	1S/C10H15N5O14P3/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,11,12,13)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
AuxInfo	1/6/N:10,1,8,2,6,7,3,4,9,5,15,12,11,13,14,25,26,20,16,17,21,18,22,19,23,27,24,28,29,30,31,32/E:(19,20,21)(22,23)(24,25)/F:m/E:m/rA:43cCCCCCCCCCCNNNN+NO-O-O-O-OOOOOOOOOOPPPHHHHHHHHHHH/rB:;s2;s2;;;s6;s6;s7;s8;d1s4;s1d3;d2s5;d4s5s9;s3;;;;;d5;;;;s8s9;s6;s7;s10;;;s16s17d21s28;s18d22s27s29;s19d23s28s29;s1;s6;s7;s8;s9;s10;s10;s15;s15;s25;s26;/rC:-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;2.4178,-1.0115,0;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;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.5902,3.3717,0;8.1777,3.3013,0;5.4937,.3355,0;8.3186,.4764,0;3.4178,-1.0114,0;9.6606,1.9593,0;6.9765,-1.0065,0;6.8357,1.8184,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;8.2481,1.8888,0;6.9061,.406,0;8.9191,2.6303,0;6.2351,-.3355,0;7.5771,1.1474,0;-1.3007,-1.7643,0;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	ChEBI189076_s0_p7;ChEBI189100_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189076_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189076_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189076_s0_p7.sdf