CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16048 (5361)

Formula C₁₇H₂₃N₄O₉P

MW 458.36

InChIKey YTNIXZGTHTVJBW-GXMYRGCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.87

logP -1.1298

PSA 223.7

MR 109.83

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.65157

PM7_Total_Energy_ev -5980.38652

PM7_Electronic_Energy_ev -48713.47597

PM7_Dipole_Debye 4.5373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.32

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 421.23

PM7_COSMO_Volue_cubic_ang 491.41

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 7.32

PM7_Energy_Gap_ev 6.578

PM7_Global_Hardness_ev 3.289

PM7_Global_Softness_ev 0.30404378230465184

PM7_Chemical_Potential_ev -4.031

PM7_Electronigativity_ev 4.031

PM7_Back_Donation_Energy_ev -0.82225

PM7_Electrophilicity_ev 2.470197780480389

OPENEYE_Name [(2~{R},3~{S},4~{S})-5-(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate

SMILES c1c(c(cc2c1Nc3c([nH]c(=O)[nH]c3=O)N2CC(C(C(COP(=O)(O)O)O)O)O)C)C

Canonical_SMILES O=c1[nH]c(=O)c2c([nH]1)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c1c([nH]2)cc(c(c1)C)C

InChI 1/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/f/h19-20,27-28H

InChI_3D 1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1

AuxInfo 1/1/N:11,12,1,2,13,14,3,4,5,6,15,16,7,17,8,9,10,18,19,20,21,25,26,27,22,23,24,28,29,30,31/E:(27,28,29)/F:11,12,1,2,13,14,3,4,5,6,15,16,7,17,8,9,10,18,19,20,21,25,26,27,22,23,28,29,24,30,31/E:(27,28)/rA:54cCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;;s3;s4;;;s13;s14;s15s16;s5s7;s8s10;s9s10;s6s8s13;d9;d10;;s15;s16;s17;;;s14;d24s28s29s30;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s25;s26;s27;s28;s29;/rC:.8679,1.5134,0;.8679,-.4978,0;0,1.0056,0;;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;-.8675,1.5031,0;-.8653,-.5012,0;2.6028,-1.4989,0;2.599,-5.4989,0;2.6019,-2.4989,0;2.6,-4.4989,0;2.6009,-3.4989,0;2.6012,1.5123,0;4.3422,-.5013,0;5.2154,1.0084,0;2.6038,-.4989,0;4.3398,2.5149,0;6.0813,-.5006,0;2.5962,-8.4989,0;3.6019,-2.4998,0;3.6,-4.4998,0;1.6009,-3.4979,0;3.5971,-7.4998,0;1.5971,-7.4979,0;2.5981,-6.4989,0;2.5971,-7.4989,0;.8679,2.0134,0;.8677,-.9978,0;-.6187,1.9368,0;-1.3012,1.7518,0;-1.1162,1.0694,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;2.1028,-1.4984,0;3.1028,-1.4994,0;2.099,-5.4984,0;3.099,-5.4994,0;2.1019,-2.4984,0;2.1,-4.4984,0;3.1009,-3.4994,0;2.5999,2.0123,0;4.3417,-1.0013,0;5.6486,1.2581,0;3.8523,-2.0671,0;3.8496,-4.9331,0;1.3514,-3.0647,0;3.8467,-7.9331,0;1.3476,-7.0647,0;

Duplicates ChEBI16048

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16048.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16048.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16048.sdf

Formula	C₁₇H₂₃N₄O₉P
MW	458.36
InChIKey	YTNIXZGTHTVJBW-GXMYRGCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.87
logP	-1.1298
PSA	223.7
MR	109.83
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.65157
PM7_Total_Energy_ev	-5980.38652
PM7_Electronic_Energy_ev	-48713.47597
PM7_Dipole_Debye	4.5373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.32
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	421.23
PM7_COSMO_Volue_cubic_ang	491.41
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	7.32
PM7_Energy_Gap_ev	6.578
PM7_Global_Hardness_ev	3.289
PM7_Global_Softness_ev	0.30404378230465184
PM7_Chemical_Potential_ev	-4.031
PM7_Electronigativity_ev	4.031
PM7_Back_Donation_Energy_ev	-0.82225
PM7_Electrophilicity_ev	2.470197780480389
OPENEYE_Name	[(2~{R},3~{S},4~{S})-5-(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate
SMILES	c1c(c(cc2c1Nc3c([nH]c(=O)[nH]c3=O)N2CC(C(C(COP(=O)(O)O)O)O)O)C)C
Canonical_SMILES	O=c1[nH]c(=O)c2c([nH]1)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c1c([nH]2)cc(c(c1)C)C
InChI	1/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/f/h19-20,27-28H
InChI_3D	1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1
AuxInfo	1/1/N:11,12,1,2,13,14,3,4,5,6,15,16,7,17,8,9,10,18,19,20,21,25,26,27,22,23,24,28,29,30,31/E:(27,28,29)/F:11,12,1,2,13,14,3,4,5,6,15,16,7,17,8,9,10,18,19,20,21,25,26,27,22,23,28,29,24,30,31/E:(27,28)/rA:54cCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;;s3;s4;;;s13;s14;s15s16;s5s7;s8s10;s9s10;s6s8s13;d9;d10;;s15;s16;s17;;;s14;d24s28s29s30;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s25;s26;s27;s28;s29;/rC:.8679,1.5134,0;.8679,-.4978,0;0,1.0056,0;;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;-.8675,1.5031,0;-.8653,-.5012,0;2.6028,-1.4989,0;2.599,-5.4989,0;2.6019,-2.4989,0;2.6,-4.4989,0;2.6009,-3.4989,0;2.6012,1.5123,0;4.3422,-.5013,0;5.2154,1.0084,0;2.6038,-.4989,0;4.3398,2.5149,0;6.0813,-.5006,0;2.5962,-8.4989,0;3.6019,-2.4998,0;3.6,-4.4998,0;1.6009,-3.4979,0;3.5971,-7.4998,0;1.5971,-7.4979,0;2.5981,-6.4989,0;2.5971,-7.4989,0;.8679,2.0134,0;.8677,-.9978,0;-.6187,1.9368,0;-1.3012,1.7518,0;-1.1162,1.0694,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;2.1028,-1.4984,0;3.1028,-1.4994,0;2.099,-5.4984,0;3.099,-5.4994,0;2.1019,-2.4984,0;2.1,-4.4984,0;3.1009,-3.4994,0;2.5999,2.0123,0;4.3417,-1.0013,0;5.6486,1.2581,0;3.8523,-2.0671,0;3.8496,-4.9331,0;1.3514,-3.0647,0;3.8467,-7.9331,0;1.3476,-7.0647,0;
Duplicates	ChEBI16048
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16048.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16048.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16048.sdf