CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16284_s0_t1 (5527)

Formula C₁₀H₁₃N₅O₁₂P₃

MW 488.16

InChIKey ICDSOSSPOPYNTJ-IQJHHSDYNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 17

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 17

Lipinski_Violations 1

XLogP3 0

XLogP -4.65

logP 0.1956

PSA 291.23

MR 95.2056

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -515.91601

PM7_Total_Energy_ev -6408.36965

PM7_Electronic_Energy_ev -50914.99382

PM7_Dipole_Debye 24.60408

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.501

PM7_LUMO_Energy_ev 6.512

PM7_COSMO_Area_square_ang 344.78

PM7_COSMO_Volue_cubic_ang 441.58

PM7_Electron_Affinity_ev -6.512

PM7_Ionization_Energy_ev -1.501

PM7_Energy_Gap_ev 5.011

PM7_Global_Hardness_ev 2.5055

PM7_Global_Softness_ev 0.39912193175014965

PM7_Chemical_Potential_ev 4.0065

PM7_Electronigativity_ev -4.0065

PM7_Back_Donation_Energy_ev -0.626375

PM7_Electrophilicity_ev 3.2033610556775094

OPENEYE_Name [[[(2~{R},3~{S},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate

SMILES c1nc(c2c(n1)[n+](c[nH]2)C3CC(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)N

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

InChI 1/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H6,11,12,13,17,18,19,20,21,22,23)/p-3/fC10H13N5O12P3/h14H,11H2/q-3

InChI_3D 1S/C10H17N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,14,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

AuxInfo 1/6/N:6,10,1,2,7,8,9,3,4,5,15,11,12,13,14,20,16,21,22,17,23,18,24,25,19,26,27,28,29,30/E:(17,18,19)(20,21)(22,23)/F:m/E:m/rA:43cCCCCCCCCCCNNNN+NOOOOOO-O-O-O-OOOPPPHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;s2s3;d2s5s9;s4;;;;s8s9;s7;;;;;s10;;;d16s21s22s26;d17s23s25s27;d18s24s26s27;s1;s2;s6;s6;s7;s8;s9;s10;s10;s13;s15;s15;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.2743,-10.2484,0;4.6426,-8.1162,0;7.4364,-7.6751,0;2.8702,-4.355,0;.7413,-6.3564,0;7.8774,-10.469,0;9.0538,-8.8515,0;5.819,-6.4987,0;6.26,-9.2926,0;4.422,-6.7192,0;7.6569,-9.072,0;6.0395,-7.8956,0;8.4656,-9.6602,0;5.2308,-7.3074,0;6.8482,-8.4838,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;.2521,-6.4598,0;

Duplicates ChEBI16284_s0_t1;ChEBI61404_s0_t1;ChEBI495505_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16284_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16284_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16284_s0_t1.sdf

Formula	C₁₀H₁₃N₅O₁₂P₃
MW	488.16
InChIKey	ICDSOSSPOPYNTJ-IQJHHSDYNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	17
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	17
Lipinski_Violations	1
XLogP3	0
XLogP	-4.65
logP	0.1956
PSA	291.23
MR	95.2056
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-515.91601
PM7_Total_Energy_ev	-6408.36965
PM7_Electronic_Energy_ev	-50914.99382
PM7_Dipole_Debye	24.60408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.501
PM7_LUMO_Energy_ev	6.512
PM7_COSMO_Area_square_ang	344.78
PM7_COSMO_Volue_cubic_ang	441.58
PM7_Electron_Affinity_ev	-6.512
PM7_Ionization_Energy_ev	-1.501
PM7_Energy_Gap_ev	5.011
PM7_Global_Hardness_ev	2.5055
PM7_Global_Softness_ev	0.39912193175014965
PM7_Chemical_Potential_ev	4.0065
PM7_Electronigativity_ev	-4.0065
PM7_Back_Donation_Energy_ev	-0.626375
PM7_Electrophilicity_ev	3.2033610556775094
OPENEYE_Name	[[[(2~{R},3~{S},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate
SMILES	c1nc(c2c(n1)[n+](c[nH]2)C3CC(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)N
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)n1c[nH]c2c1ncnc2N
InChI	1/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H6,11,12,13,17,18,19,20,21,22,23)/p-3/fC10H13N5O12P3/h14H,11H2/q-3
InChI_3D	1S/C10H17N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,14,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
AuxInfo	1/6/N:6,10,1,2,7,8,9,3,4,5,15,11,12,13,14,20,16,21,22,17,23,18,24,25,19,26,27,28,29,30/E:(17,18,19)(20,21)(22,23)/F:m/E:m/rA:43cCCCCCCCCCCNNNN+NOOOOOO-O-O-O-OOOPPPHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;s2s3;d2s5s9;s4;;;;s8s9;s7;;;;;s10;;;d16s21s22s26;d17s23s25s27;d18s24s26s27;s1;s2;s6;s6;s7;s8;s9;s10;s10;s13;s15;s15;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.2743,-10.2484,0;4.6426,-8.1162,0;7.4364,-7.6751,0;2.8702,-4.355,0;.7413,-6.3564,0;7.8774,-10.469,0;9.0538,-8.8515,0;5.819,-6.4987,0;6.26,-9.2926,0;4.422,-6.7192,0;7.6569,-9.072,0;6.0395,-7.8956,0;8.4656,-9.6602,0;5.2308,-7.3074,0;6.8482,-8.4838,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;.2521,-6.4598,0;
Duplicates	ChEBI16284_s0_t1;ChEBI61404_s0_t1;ChEBI495505_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16284_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16284_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16284_s0_t1.sdf