CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29928_s0 (8820)

Formula HO₅P

MW 111.98

InChIKey MPNNOLHYOHFJKL-MTHUTQCLNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 9

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.1

logP -0.4313

PSA 96.8

MR 15.7579

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.87534

PM7_Total_Energy_ev -1664.02682

PM7_Electronic_Energy_ev -4460.80936

PM7_Dipole_Debye 4.74229

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.553

PM7_LUMO_Energy_ev 9.307

PM7_COSMO_Area_square_ang 111.16

PM7_COSMO_Volue_cubic_ang 95.02

PM7_Electron_Affinity_ev -9.307

PM7_Ionization_Energy_ev -1.553

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev 5.43

PM7_Electronigativity_ev -5.43

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 3.8025406241939645

OPENEYE_Name oxido hydrogen phosphate

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

Canonical_SMILES OOP(=O)(O)O

InChI 1/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)/p-2/fHO5P/h1h,2H/q-2

InChI_3D 1S/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5,6/E:(2,3,4)/F:1,4,2,3,5,6/E:(3,4)/rA:7cO-O-OOOPH/rB:;;;s1;s2d3s4s5;s4;/rC:;.634,1.366,0;2.366,.366,0;2,1.7321,0;1,0,0;1.5,.866,0;1.75,2.1651,0;

Duplicates ChEBI29928_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29928_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29928_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29928_s0.sdf

Formula	HO₅P
MW	111.98
InChIKey	MPNNOLHYOHFJKL-MTHUTQCLNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	9
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.1
logP	-0.4313
PSA	96.8
MR	15.7579
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.87534
PM7_Total_Energy_ev	-1664.02682
PM7_Electronic_Energy_ev	-4460.80936
PM7_Dipole_Debye	4.74229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.553
PM7_LUMO_Energy_ev	9.307
PM7_COSMO_Area_square_ang	111.16
PM7_COSMO_Volue_cubic_ang	95.02
PM7_Electron_Affinity_ev	-9.307
PM7_Ionization_Energy_ev	-1.553
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	5.43
PM7_Electronigativity_ev	-5.43
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	3.8025406241939645
OPENEYE_Name	oxido hydrogen phosphate
SMILES	[O-]OP(=O)([O-])O
Canonical_SMILES	OOP(=O)(O)O
InChI	1/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)/p-2/fHO5P/h1h,2H/q-2
InChI_3D	1S/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5,6/E:(2,3,4)/F:1,4,2,3,5,6/E:(3,4)/rA:7cO-O-OOOPH/rB:;;;s1;s2d3s4s5;s4;/rC:;.634,1.366,0;2.366,.366,0;2,1.7321,0;1,0,0;1.5,.866,0;1.75,2.1651,0;
Duplicates	ChEBI29928_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29928_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29928_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29928_s0.sdf