CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194101_s0_t0 (107428)

Formula C₁₅H₁₈N₆O₈P

MW 441.32

InChIKey TYJWFFKJGKGOAH-ZHLVXTBQNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -2.69

logP -0.04902

PSA 228.64

MR 99.511

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.89408

PM7_Total_Energy_ev -5742.75001

PM7_Electronic_Energy_ev -46272.17931

PM7_Dipole_Debye 4.72282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.475

PM7_LUMO_Energy_ev 2.165

PM7_COSMO_Area_square_ang 392.08

PM7_COSMO_Volue_cubic_ang 466.51

PM7_Electron_Affinity_ev -2.165

PM7_Ionization_Energy_ev 5.475

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -1.655

PM7_Electronigativity_ev 1.655

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 0.35851112565445026

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 [(3~{R})-3-isocyanobutanoyl] phosphate

SMILES [C-]#[N+]C(C)CC(=O)OP(=O)([O-])OCC1C(C(C(O1)[n+]2cnc-3c([n-]cnc23)N)O)O

Canonical_SMILES C#[N][C@@H](CC(=O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2N)O)C

InChI 1/C15H18N6O8P/c1-7(17-2)3-9(22)29-30(25,26)27-4-8-11(23)12(24)15(28-8)21-6-20-10-13(16)18-5-19-14(10)21/h5-8,11-12,15,23-24H,3-4H2,1H3,(H2-,16,18,19,25,26)/q-1/f/h16H2

InChI_3D 1S/C15H21N6O8P/c1-7(17-2)3-9(22)29-30(25,26)27-4-8-11(23)12(24)15(28-8)21-6-20-10-13(16)18-5-19-14(10)21/h2,5-8,11-12,15,23-24H,3-4,16H2,1H3,(H,18,19)(H,25,26)/t7-,8-,11-,12-,15-/m1/s1

AuxInfo 1/6/N:12,1,13,14,2,3,15,10,7,4,8,9,5,6,11,21,19,16,17,18,20,23,26,27,22,24,29,25,28,30/E:(25,26)/F:m/E:m/CRV:2-1,17+1,18-1/rA:48cC-CCCCCCCCCCCCCCN-NNN+N+NO-OOOOOOOPHHHHHHHHHHHHHHHHHH/rB:;;;d4;s4;;;s8;s8;s9;;s7;s10;s12s13;s2s5;d2s6;d3s4;t1s15;s3d6s11;s5;;d7;;s10s11;s8;s9;s7;s14;s22d24s28s29;s2;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s21;s21;s26;s27;/rC:-2.264,-10.5283,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;.2556,-9.2432,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6702,-12.0968,0;-.053,-10.1944,0;.512,-5.6468,0;-.3616,-11.1456,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;-1.3128,-10.837,0;1.8258,-1.8263,0;0,1,0;.846,-7.8578,0;1.2337,-9.0349,0;-1.0564,-7.2405,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.4138,-8.5003,0;.2034,-6.598,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.1947,-12.2511,0;-1.1458,-11.9425,0;-.8246,-12.5724,0;.4226,-10.3487,0;-.5286,-10.0401,0;.9876,-5.8011,0;.0365,-5.4925,0;.114,-11.2999,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates ChEBI194101_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194101_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194101_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194101_s0_t0.sdf

Formula	C₁₅H₁₈N₆O₈P
MW	441.32
InChIKey	TYJWFFKJGKGOAH-ZHLVXTBQNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-2.69
logP	-0.04902
PSA	228.64
MR	99.511
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.89408
PM7_Total_Energy_ev	-5742.75001
PM7_Electronic_Energy_ev	-46272.17931
PM7_Dipole_Debye	4.72282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.475
PM7_LUMO_Energy_ev	2.165
PM7_COSMO_Area_square_ang	392.08
PM7_COSMO_Volue_cubic_ang	466.51
PM7_Electron_Affinity_ev	-2.165
PM7_Ionization_Energy_ev	5.475
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-1.655
PM7_Electronigativity_ev	1.655
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	0.35851112565445026
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 [(3~{R})-3-isocyanobutanoyl] phosphate
SMILES	[C-]#[N+]C(C)CC(=O)OP(=O)([O-])OCC1C(C(C(O1)[n+]2cnc-3c([n-]cnc23)N)O)O
Canonical_SMILES	C#[N][C@@H](CC(=O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2N)O)C
InChI	1/C15H18N6O8P/c1-7(17-2)3-9(22)29-30(25,26)27-4-8-11(23)12(24)15(28-8)21-6-20-10-13(16)18-5-19-14(10)21/h5-8,11-12,15,23-24H,3-4H2,1H3,(H2-,16,18,19,25,26)/q-1/f/h16H2
InChI_3D	1S/C15H21N6O8P/c1-7(17-2)3-9(22)29-30(25,26)27-4-8-11(23)12(24)15(28-8)21-6-20-10-13(16)18-5-19-14(10)21/h2,5-8,11-12,15,23-24H,3-4,16H2,1H3,(H,18,19)(H,25,26)/t7-,8-,11-,12-,15-/m1/s1
AuxInfo	1/6/N:12,1,13,14,2,3,15,10,7,4,8,9,5,6,11,21,19,16,17,18,20,23,26,27,22,24,29,25,28,30/E:(25,26)/F:m/E:m/CRV:2-1,17+1,18-1/rA:48cC-CCCCCCCCCCCCCCN-NNN+N+NO-OOOOOOOPHHHHHHHHHHHHHHHHHH/rB:;;;d4;s4;;;s8;s8;s9;;s7;s10;s12s13;s2s5;d2s6;d3s4;t1s15;s3d6s11;s5;;d7;;s10s11;s8;s9;s7;s14;s22d24s28s29;s2;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s21;s21;s26;s27;/rC:-2.264,-10.5283,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;.2556,-9.2432,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6702,-12.0968,0;-.053,-10.1944,0;.512,-5.6468,0;-.3616,-11.1456,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;-1.3128,-10.837,0;1.8258,-1.8263,0;0,1,0;.846,-7.8578,0;1.2337,-9.0349,0;-1.0564,-7.2405,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.4138,-8.5003,0;.2034,-6.598,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.1947,-12.2511,0;-1.1458,-11.9425,0;-.8246,-12.5724,0;.4226,-10.3487,0;-.5286,-10.0401,0;.9876,-5.8011,0;.0365,-5.4925,0;.114,-11.2999,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	ChEBI194101_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194101_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194101_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194101_s0_t0.sdf