CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17805_t1 (6644)

Formula C₆H₉N₂O₆P

MW 236.12

InChIKey HFYBTHCYPKEDQQ-VMYUJCEWNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.34

logP -1.0867

PSA 145.71

MR 47.5634

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.23184

PM7_Total_Energy_ev -3180.70783

PM7_Electronic_Energy_ev -17355.87109

PM7_Dipole_Debye 10.04295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.573

PM7_LUMO_Energy_ev 7.177

PM7_COSMO_Area_square_ang 211.66

PM7_COSMO_Volue_cubic_ang 233

PM7_Electron_Affinity_ev -7.177

PM7_Ionization_Energy_ev 0.573

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev 3.302

PM7_Electronigativity_ev -3.302

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 1.4068650322580645

OPENEYE_Name [(2~{R},3~{S})-2,3-dihydroxy-3-(1~{H}-imidazol-5-yl)propyl] phosphate

SMILES c1c([nH]cn1)C(C(COP(=O)([O-])[O-])O)O

Canonical_SMILES O[C@@H]([C@H](c1[nH]cnc1)O)COP(=O)(O)O

InChI 1/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/p-2/fC6H9N2O6P/h8H/q-2

InChI_3D 1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1

AuxInfo 1/1/N:1,4,2,3,6,5,8,7,11,10,9,12,13,14,15/E:(11,12,13)/F:m/E:m/rA:24cCCCCCCNNOOOO-O-OPHHHHHHHHH/rB:;d1;;s3;s4s5;s2s3;s1d2;;s5;s6;;;s4;d9s12s13s14;s1;s2;s4;s4;s5;s6;s7;s10;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;-6.0136,2.8038,0;-1.5663,.3094,0;-1.9002,2.5204,0;-4.7537,3.4463,0;-5.371,1.544,0;-4.1112,2.1865,0;-5.0624,2.4952,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-1.2316,-.0621,0;-2.2349,2.8918,0;

Duplicates ChEBI17805_t1;ChEBI58278_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17805_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17805_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17805_t1.sdf

Formula	C₆H₉N₂O₆P
MW	236.12
InChIKey	HFYBTHCYPKEDQQ-VMYUJCEWNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.34
logP	-1.0867
PSA	145.71
MR	47.5634
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.23184
PM7_Total_Energy_ev	-3180.70783
PM7_Electronic_Energy_ev	-17355.87109
PM7_Dipole_Debye	10.04295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.573
PM7_LUMO_Energy_ev	7.177
PM7_COSMO_Area_square_ang	211.66
PM7_COSMO_Volue_cubic_ang	233
PM7_Electron_Affinity_ev	-7.177
PM7_Ionization_Energy_ev	0.573
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	3.302
PM7_Electronigativity_ev	-3.302
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	1.4068650322580645
OPENEYE_Name	[(2~{R},3~{S})-2,3-dihydroxy-3-(1~{H}-imidazol-5-yl)propyl] phosphate
SMILES	c1c([nH]cn1)C(C(COP(=O)([O-])[O-])O)O
Canonical_SMILES	O[C@@H]([C@H](c1[nH]cnc1)O)COP(=O)(O)O
InChI	1/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/p-2/fC6H9N2O6P/h8H/q-2
InChI_3D	1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1
AuxInfo	1/1/N:1,4,2,3,6,5,8,7,11,10,9,12,13,14,15/E:(11,12,13)/F:m/E:m/rA:24cCCCCCCNNOOOO-O-OPHHHHHHHHH/rB:;d1;;s3;s4s5;s2s3;s1d2;;s5;s6;;;s4;d9s12s13s14;s1;s2;s4;s4;s5;s6;s7;s10;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;-6.0136,2.8038,0;-1.5663,.3094,0;-1.9002,2.5204,0;-4.7537,3.4463,0;-5.371,1.544,0;-4.1112,2.1865,0;-5.0624,2.4952,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-1.2316,-.0621,0;-2.2349,2.8918,0;
Duplicates	ChEBI17805_t1;ChEBI58278_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17805_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17805_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17805_t1.sdf