CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194156 (107467)

Formula C₁₀H₁₁N₅O₁₀P₂

MW 423.17

InChIKey AEOBEOJCBAYXBA-MNFDZHKWNA-J

Entry_Date 2023-11-01

Net_Charge -4

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 15

Lipinski_Violations 1

XLogP3 0

XLogP -5.8

logP -1.1648

PSA 252.22

MR 84.4944

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.23465

PM7_Total_Energy_ev -5608.63146

PM7_Electronic_Energy_ev -39373.60011

PM7_Dipole_Debye 31.09217

PM7_Point_Group C1

PM7_HOMO_Energy_ev 3.932

PM7_LUMO_Energy_ev 7.958

PM7_COSMO_Area_square_ang 353.67

PM7_COSMO_Volue_cubic_ang 397.87

PM7_Electron_Affinity_ev -7.958

PM7_Ionization_Energy_ev -3.932

PM7_Energy_Gap_ev 4.026

PM7_Global_Hardness_ev 2.013

PM7_Global_Softness_ev 0.49677098857426727

PM7_Chemical_Potential_ev 5.945

PM7_Electronigativity_ev -5.945

PM7_Back_Donation_Energy_ev -0.50325

PM7_Electrophilicity_ev 8.778694734227521

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonatooxymethyl)tetrahydrofuran-3-yl] phosphate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)([O-])[O-])O)OP(=O)([O-])[O-]

Canonical_SMILES O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N

InChI 1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-4/fC10H11N5O10P2/h11H2/q-4

InChI_3D 1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,23,18,19,21,16,17,20,25,22,24,27,26/E:(17,18,19)(20,21,22)/F:m/E:m/rA:38cCCCCCCCCCCNNNNNO-O-O-O-OOOOOOPPHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;;;;;;s8s9;s6;s7;s10;s16s17d20s24;s18s19d21s25;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s23;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.6695,-1.4431,0;5.4474,-2.8397,0;-3.5965,-3.006,0;-2.4123,-2.2328,0;4.2728,-1.221,0;-2.8233,-4.1901,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;4.8601,-2.0304,0;-2.6178,-3.2115,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;

Duplicates ChEBI194156

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194156.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194156.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194156.sdf

Formula	C₁₀H₁₁N₅O₁₀P₂
MW	423.17
InChIKey	AEOBEOJCBAYXBA-MNFDZHKWNA-J
Entry_Date	2023-11-01
Net_Charge	-4
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	15
Lipinski_Violations	1
XLogP3	0
XLogP	-5.8
logP	-1.1648
PSA	252.22
MR	84.4944
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.23465
PM7_Total_Energy_ev	-5608.63146
PM7_Electronic_Energy_ev	-39373.60011
PM7_Dipole_Debye	31.09217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	3.932
PM7_LUMO_Energy_ev	7.958
PM7_COSMO_Area_square_ang	353.67
PM7_COSMO_Volue_cubic_ang	397.87
PM7_Electron_Affinity_ev	-7.958
PM7_Ionization_Energy_ev	-3.932
PM7_Energy_Gap_ev	4.026
PM7_Global_Hardness_ev	2.013
PM7_Global_Softness_ev	0.49677098857426727
PM7_Chemical_Potential_ev	5.945
PM7_Electronigativity_ev	-5.945
PM7_Back_Donation_Energy_ev	-0.50325
PM7_Electrophilicity_ev	8.778694734227521
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonatooxymethyl)tetrahydrofuran-3-yl] phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)([O-])[O-])O)OP(=O)([O-])[O-]
Canonical_SMILES	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
InChI	1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-4/fC10H11N5O10P2/h11H2/q-4
InChI_3D	1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,23,18,19,21,16,17,20,25,22,24,27,26/E:(17,18,19)(20,21,22)/F:m/E:m/rA:38cCCCCCCCCCCNNNNNO-O-O-O-OOOOOOPPHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;;;;;;s8s9;s6;s7;s10;s16s17d20s24;s18s19d21s25;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s23;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.6695,-1.4431,0;5.4474,-2.8397,0;-3.5965,-3.006,0;-2.4123,-2.2328,0;4.2728,-1.221,0;-2.8233,-4.1901,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;4.8601,-2.0304,0;-2.6178,-3.2115,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;
Duplicates	ChEBI194156
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194156.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194156.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194156.sdf