CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15652 (5058)

Formula C₁₀H₁₃N₄O₉P

MW 364.21

InChIKey DCTLYFZHFGENCW-AJTQERMMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.32

logP -2.8586

PSA 209.8

MR 74.8311

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.45146

PM7_Total_Energy_ev -4984.47143

PM7_Electronic_Energy_ev -35648.50109

PM7_Dipole_Debye 9.7337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 298.73

PM7_COSMO_Volue_cubic_ang 351.83

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 8.847

PM7_Global_Hardness_ev 4.4235

PM7_Global_Softness_ev 0.22606533288120267

PM7_Chemical_Potential_ev -5.1045

PM7_Electronigativity_ev 5.1045

PM7_Back_Donation_Energy_ev -1.105875

PM7_Electrophilicity_ev 2.94517014242116

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(2,6-dioxo-3~{H}-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)[nH]c(=O)[nH]c2=O

Canonical_SMILES O=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O

InChI 1/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/f/h12-13,19-20H

InChI_3D 1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1

AuxInfo 1/1/N:10,1,8,2,6,7,3,4,9,5,11,13,14,12,19,20,15,16,17,21,22,23,18,24/E:(19,20,21)/F:10,1,8,2,6,7,3,4,9,5,11,13,14,12,19,20,15,16,21,22,17,23,18,24/E:(19,20)/rA:37cCCCCCCCCCCNNNNOOOOOOOOOPHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s1s3s9;s3s5;s4s5;d4;d5;;s8s9;s6;s7;;;s10;d17s21s22s23;s1;s6;s7;s8;s9;s10;s10;s13;s14;s19;s20;s21;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;-.4138,-8.5003,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-.0003,-2.5116,0;-1.3017,-.2592,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.4278,-7.5753,0;1.2174,-7.5231,0;

Duplicates ChEBI15652

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15652.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15652.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15652.sdf

Formula	C₁₀H₁₃N₄O₉P
MW	364.21
InChIKey	DCTLYFZHFGENCW-AJTQERMMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.32
logP	-2.8586
PSA	209.8
MR	74.8311
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.45146
PM7_Total_Energy_ev	-4984.47143
PM7_Electronic_Energy_ev	-35648.50109
PM7_Dipole_Debye	9.7337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	298.73
PM7_COSMO_Volue_cubic_ang	351.83
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	8.847
PM7_Global_Hardness_ev	4.4235
PM7_Global_Softness_ev	0.22606533288120267
PM7_Chemical_Potential_ev	-5.1045
PM7_Electronigativity_ev	5.1045
PM7_Back_Donation_Energy_ev	-1.105875
PM7_Electrophilicity_ev	2.94517014242116
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(2,6-dioxo-3~{H}-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)[nH]c(=O)[nH]c2=O
Canonical_SMILES	O=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
InChI	1/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/f/h12-13,19-20H
InChI_3D	1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
AuxInfo	1/1/N:10,1,8,2,6,7,3,4,9,5,11,13,14,12,19,20,15,16,17,21,22,23,18,24/E:(19,20,21)/F:10,1,8,2,6,7,3,4,9,5,11,13,14,12,19,20,15,16,21,22,17,23,18,24/E:(19,20)/rA:37cCCCCCCCCCCNNNNOOOOOOOOOPHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s1s3s9;s3s5;s4s5;d4;d5;;s8s9;s6;s7;;;s10;d17s21s22s23;s1;s6;s7;s8;s9;s10;s10;s13;s14;s19;s20;s21;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;-.4138,-8.5003,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-.0003,-2.5116,0;-1.3017,-.2592,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.4278,-7.5753,0;1.2174,-7.5231,0;
Duplicates	ChEBI15652
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15652.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15652.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15652.sdf