CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4496_m2 (1789)

Formula HO₄P

MW 95.98

InChIKey NBIIXXVUZAFLBC-MIHCLUACNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 8

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.85

logP -0.9286

PSA 87.57

MR 14.2629

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.78235

PM7_Total_Energy_ev -1371.64572

PM7_Electronic_Energy_ev -3328.7637

PM7_Dipole_Debye 2.06693

PM7_Point_Group Cs

PM7_HOMO_Energy_ev 0.95

PM7_LUMO_Energy_ev 11.071

PM7_COSMO_Area_square_ang 96.16

PM7_COSMO_Volue_cubic_ang 79.11

PM7_Electron_Affinity_ev -11.071

PM7_Ionization_Energy_ev -0.95

PM7_Energy_Gap_ev 10.121

PM7_Global_Hardness_ev 5.0605

PM7_Global_Softness_ev 0.19760893192372295

PM7_Chemical_Potential_ev 6.0105

PM7_Electronigativity_ev -6.0105

PM7_Back_Donation_Energy_ev -1.265125

PM7_Electrophilicity_ev 3.56942103053058

OPENEYE_Name hydrogen phosphate

SMILES [O-]P(=O)([O-])O

Canonical_SMILES OP(=O)(O)O

InChI 1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2/fHO4P/h1H/q-2

InChI_3D 1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2,3,4)/F:4,1,2,3,5/E:(2,3,4)/rA:6nO-O-OOPH/rB:;;;s1s2d3s4;s4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;2.25,.433,0;

Duplicates ChEBI4496_m2;ChEBI16838;ChEBI29925_s0;ChEBI32596_m2;ChEBI34683_m1;ChEBI63051_m1;ChEBI91258_m3;ChEBI91259_m3;ChEBI131527_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4496_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4496_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4496_m2.sdf

Formula	HO₄P
MW	95.98
InChIKey	NBIIXXVUZAFLBC-MIHCLUACNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	8
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.85
logP	-0.9286
PSA	87.57
MR	14.2629
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.78235
PM7_Total_Energy_ev	-1371.64572
PM7_Electronic_Energy_ev	-3328.7637
PM7_Dipole_Debye	2.06693
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	0.95
PM7_LUMO_Energy_ev	11.071
PM7_COSMO_Area_square_ang	96.16
PM7_COSMO_Volue_cubic_ang	79.11
PM7_Electron_Affinity_ev	-11.071
PM7_Ionization_Energy_ev	-0.95
PM7_Energy_Gap_ev	10.121
PM7_Global_Hardness_ev	5.0605
PM7_Global_Softness_ev	0.19760893192372295
PM7_Chemical_Potential_ev	6.0105
PM7_Electronigativity_ev	-6.0105
PM7_Back_Donation_Energy_ev	-1.265125
PM7_Electrophilicity_ev	3.56942103053058
OPENEYE_Name	hydrogen phosphate
SMILES	[O-]P(=O)([O-])O
Canonical_SMILES	OP(=O)(O)O
InChI	1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2/fHO4P/h1H/q-2
InChI_3D	1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2,3,4)/F:4,1,2,3,5/E:(2,3,4)/rA:6nO-O-OOPH/rB:;;;s1s2d3s4;s4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;2.25,.433,0;
Duplicates	ChEBI4496_m2;ChEBI16838;ChEBI29925_s0;ChEBI32596_m2;ChEBI34683_m1;ChEBI63051_m1;ChEBI91258_m3;ChEBI91259_m3;ChEBI131527_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4496_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4496_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4496_m2.sdf