CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194101_s0_t1 (107429)

Formula C₁₅H₂₃N₆O₈P

MW 446.36

InChIKey RHPQDTDHBIFFHI-YPJDTSCHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -2.11

logP -0.1278

PSA 216.88

MR 101.507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.20878

PM7_Total_Energy_ev -5809.20603

PM7_Electronic_Energy_ev -50054.16434

PM7_Dipole_Debye 5.39025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -1.28

PM7_COSMO_Area_square_ang 381.37

PM7_COSMO_Volue_cubic_ang 478.2

PM7_Electron_Affinity_ev 1.28

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -5.1035

PM7_Electronigativity_ev 5.1035

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 3.40600395579966

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-7-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(3~{R})-3-(methylamino)butanoyl] phosphate

SMILES CNC(C)CC(=O)OP(=O)([O-])OCC1C(C(C(O1)n2c[nH+]c3c2ncnc3N)O)O

Canonical_SMILES CN[C@@H](CC(=O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1ncnc2N)O)C

InChI 1/C15H23N6O8P/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/h5-8,11-12,15,17,23-24H,3-4H2,1-2H3,(H,25,26)(H2,16,18,19)/f/h20H,16H2

InChI_3D 1S/C15H24N6O8P/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/h5-8,11-12,15,17,20,23-24H,3-4H2,1-2H3,(H,25,26)(H2,16,18,19)/t7-,8-,11-,12-,15-/m1/s1

AuxInfo 1/1/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/rA:53cCCCCCCCCCCCCCCCNNN+NNNO-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;s4;;;s8;s8;s9;;s7;s10;s12s13;d2s5;s2d6;d3s4;s1s15;s3s6s11;s5;;d7;;s10s11;s8;s9;s7;s14;s22d24s28s29;s2;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;s21;s21;s26;s27;s19;s1;s1;s1;/rC:.7979,-12.4323,0;-.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;-1.3128,-10.837,0;-.053,-10.1944,0;.512,-5.6468,0;-.3616,-11.1456,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;.5896,-11.4542,0;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;-1.4671,-11.3126,0;-1.1585,-10.3614,0;-1.7884,-10.6826,0;.4226,-10.3487,0;-.5286,-10.0401,0;.9876,-5.8011,0;.0365,-5.4925,0;-.5159,-11.6212,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.961,-11.1195,0;1.2869,-12.3281,0;.3088,-12.5364,0;.902,-12.9213,0;

Duplicates ChEBI194101_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194101_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194101_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194101_s0_t1.sdf

Formula	C₁₅H₂₃N₆O₈P
MW	446.36
InChIKey	RHPQDTDHBIFFHI-YPJDTSCHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-2.11
logP	-0.1278
PSA	216.88
MR	101.507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.20878
PM7_Total_Energy_ev	-5809.20603
PM7_Electronic_Energy_ev	-50054.16434
PM7_Dipole_Debye	5.39025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-1.28
PM7_COSMO_Area_square_ang	381.37
PM7_COSMO_Volue_cubic_ang	478.2
PM7_Electron_Affinity_ev	1.28
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-5.1035
PM7_Electronigativity_ev	5.1035
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	3.40600395579966
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-7-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(3~{R})-3-(methylamino)butanoyl] phosphate
SMILES	CNC(C)CC(=O)OP(=O)([O-])OCC1C(C(C(O1)n2c[nH+]c3c2ncnc3N)O)O
Canonical_SMILES	CN[C@@H](CC(=O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1ncnc2N)O)C
InChI	1/C15H23N6O8P/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/h5-8,11-12,15,17,23-24H,3-4H2,1-2H3,(H,25,26)(H2,16,18,19)/f/h20H,16H2
InChI_3D	1S/C15H24N6O8P/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/h5-8,11-12,15,17,20,23-24H,3-4H2,1-2H3,(H,25,26)(H2,16,18,19)/t7-,8-,11-,12-,15-/m1/s1
AuxInfo	1/1/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/rA:53cCCCCCCCCCCCCCCCNNN+NNNO-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;s4;;;s8;s8;s9;;s7;s10;s12s13;d2s5;s2d6;d3s4;s1s15;s3s6s11;s5;;d7;;s10s11;s8;s9;s7;s14;s22d24s28s29;s2;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;s21;s21;s26;s27;s19;s1;s1;s1;/rC:.7979,-12.4323,0;-.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;-1.3128,-10.837,0;-.053,-10.1944,0;.512,-5.6468,0;-.3616,-11.1456,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;.5896,-11.4542,0;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;-1.4671,-11.3126,0;-1.1585,-10.3614,0;-1.7884,-10.6826,0;.4226,-10.3487,0;-.5286,-10.0401,0;.9876,-5.8011,0;.0365,-5.4925,0;-.5159,-11.6212,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.961,-11.1195,0;1.2869,-12.3281,0;.3088,-12.5364,0;.902,-12.9213,0;
Duplicates	ChEBI194101_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194101_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194101_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194101_s0_t1.sdf