CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28070 (8004)

Formula C₉H₁₃N₂O₉P

MW 324.18

InChIKey HQIDPEYTETUCNF-TYGNNGOWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3

logP -2.7349

PSA 181.12

MR 65.1794

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.0047

PM7_Total_Energy_ev -4489.57307

PM7_Electronic_Energy_ev -29497.40517

PM7_Dipole_Debye 6.46226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.73

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 285.3

PM7_COSMO_Volue_cubic_ang 324.78

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 9.73

PM7_Energy_Gap_ev 8.89

PM7_Global_Hardness_ev 4.445

PM7_Global_Softness_ev 0.2249718785151856

PM7_Chemical_Potential_ev -5.285

PM7_Electronigativity_ev 5.285

PM7_Back_Donation_Energy_ev -1.11125

PM7_Electrophilicity_ev 3.1418700787401574

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate

SMILES c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)O)OP(=O)(O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1ccc(=O)[nH]c1=O

InChI 1/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/f/h10,16-17H

InChI_3D 1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

AuxInfo 1/1/N:1,2,9,7,3,5,6,8,4,10,11,17,12,16,13,14,18,19,15,20,21/E:(16,17,18)/F:1,2,9,7,3,5,6,8,4,10,11,17,12,16,13,18,19,14,15,20,21/E:(16,17)/rA:34cCCCCCCCCCNNOOOOOOOOOPHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s3s4;s2s4s8;d3;d4;;s7s8;s5;s9;;;s6;d14s18s19s20;s1;s2;s5;s6;s7;s8;s9;s9;s10;s16;s17;s18;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.6469,1.693,0;1.8666,2.4083,0;.4984,5.4098,0;4.6543,1.9549,0;-2.9066,2.3357,0;-2.2639,3.5954,0;-1.0042,2.9527,0;-1.9554,2.6442,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;4.036,2.8864,0;3.5381,2.0191,0;2.1675,-.2506,0;.7017,5.8666,0;5.0867,2.206,0;-3.278,2.6705,0;-1.9291,3.9668,0;

Duplicates ChEBI28070

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28070.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28070.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28070.sdf

Formula	C₉H₁₃N₂O₉P
MW	324.18
InChIKey	HQIDPEYTETUCNF-TYGNNGOWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3
logP	-2.7349
PSA	181.12
MR	65.1794
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.0047
PM7_Total_Energy_ev	-4489.57307
PM7_Electronic_Energy_ev	-29497.40517
PM7_Dipole_Debye	6.46226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.73
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	285.3
PM7_COSMO_Volue_cubic_ang	324.78
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	9.73
PM7_Energy_Gap_ev	8.89
PM7_Global_Hardness_ev	4.445
PM7_Global_Softness_ev	0.2249718785151856
PM7_Chemical_Potential_ev	-5.285
PM7_Electronigativity_ev	5.285
PM7_Back_Donation_Energy_ev	-1.11125
PM7_Electrophilicity_ev	3.1418700787401574
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
SMILES	c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)O)OP(=O)(O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1ccc(=O)[nH]c1=O
InChI	1/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/f/h10,16-17H
InChI_3D	1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:1,2,9,7,3,5,6,8,4,10,11,17,12,16,13,14,18,19,15,20,21/E:(16,17,18)/F:1,2,9,7,3,5,6,8,4,10,11,17,12,16,13,18,19,14,15,20,21/E:(16,17)/rA:34cCCCCCCCCCNNOOOOOOOOOPHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s3s4;s2s4s8;d3;d4;;s7s8;s5;s9;;;s6;d14s18s19s20;s1;s2;s5;s6;s7;s8;s9;s9;s10;s16;s17;s18;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.6469,1.693,0;1.8666,2.4083,0;.4984,5.4098,0;4.6543,1.9549,0;-2.9066,2.3357,0;-2.2639,3.5954,0;-1.0042,2.9527,0;-1.9554,2.6442,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;4.036,2.8864,0;3.5381,2.0191,0;2.1675,-.2506,0;.7017,5.8666,0;5.0867,2.206,0;-3.278,2.6705,0;-1.9291,3.9668,0;
Duplicates	ChEBI28070
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28070.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28070.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28070.sdf