CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29283 (8636)

Formula HO₅P

MW 111.98

InChIKey MPNNOLHYOHFJKL-XHMXFKMQNA-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 4

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 -193.73113

PM7_Total_Energy_ev -1665.01572

PM7_Electronic_Energy_ev -4534.97192

PM7_Dipole_Debye 2.42959

PM7_Point_Group Cs

PM7_HOMO_Energy_ev 0.285

PM7_LUMO_Energy_ev 9.498

PM7_COSMO_Area_square_ang 108.13

PM7_COSMO_Volue_cubic_ang 91.5

PM7_Electron_Affinity_ev -9.498

PM7_Ionization_Energy_ev -0.285

PM7_Energy_Gap_ev 9.213

PM7_Global_Hardness_ev 4.6065

PM7_Global_Softness_ev 0.21708455443395203

PM7_Chemical_Potential_ev 4.8915

PM7_Electronigativity_ev -4.8915

PM7_Back_Donation_Energy_ev -1.151625

PM7_Electrophilicity_ev 2.597066346466949

OPENEYE_Name hydroxy phosphate

SMILES OOP(=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/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:m/E:m/rA:7nOO-O-OOPH/rB:;;;s1;s2s3d4s5;s1;/rC:;2,1.7321,0;2.366,.366,0;.634,1.366,0;1,0,0;1.5,.866,0;-.25,-.433,0;

Duplicates ChEBI29283;ChEBI29933_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29283.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29283.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29283.sdf

Formula	HO₅P
MW	111.98
InChIKey	MPNNOLHYOHFJKL-XHMXFKMQNA-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	4
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	-193.73113
PM7_Total_Energy_ev	-1665.01572
PM7_Electronic_Energy_ev	-4534.97192
PM7_Dipole_Debye	2.42959
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	0.285
PM7_LUMO_Energy_ev	9.498
PM7_COSMO_Area_square_ang	108.13
PM7_COSMO_Volue_cubic_ang	91.5
PM7_Electron_Affinity_ev	-9.498
PM7_Ionization_Energy_ev	-0.285
PM7_Energy_Gap_ev	9.213
PM7_Global_Hardness_ev	4.6065
PM7_Global_Softness_ev	0.21708455443395203
PM7_Chemical_Potential_ev	4.8915
PM7_Electronigativity_ev	-4.8915
PM7_Back_Donation_Energy_ev	-1.151625
PM7_Electrophilicity_ev	2.597066346466949
OPENEYE_Name	hydroxy phosphate
SMILES	OOP(=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/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:m/E:m/rA:7nOO-O-OOPH/rB:;;;s1;s2s3d4s5;s1;/rC:;2,1.7321,0;2.366,.366,0;.634,1.366,0;1,0,0;1.5,.866,0;-.25,-.433,0;
Duplicates	ChEBI29283;ChEBI29933_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29283.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29283.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29283.sdf