CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29282 (8635)

Formula H₃O₅P

MW 113.99

InChIKey MPNNOLHYOHFJKL-IBIRENAJNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP -0.4313

PSA 96.8

MR 15.7579

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.17153

PM7_Total_Energy_ev -1693.28513

PM7_Electronic_Energy_ev -4906.91625

PM7_Dipole_Debye 2.07773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.061

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 114.88

PM7_COSMO_Volue_cubic_ang 99.47

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 10.061

PM7_Energy_Gap_ev 9.013

PM7_Global_Hardness_ev 4.5065

PM7_Global_Softness_ev 0.22190169754798625

PM7_Chemical_Potential_ev -5.5545

PM7_Electronigativity_ev 5.5545

PM7_Back_Donation_Energy_ev -1.126625

PM7_Electrophilicity_ev 3.4231077610118716

OPENEYE_Name hydroxy dihydrogen phosphate

SMILES O=P(O)(O)OO

Canonical_SMILES OOP(=O)(O)O

InChI 1/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)/f/h2-3H

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

AuxInfo 1/1/N:2,1,3,4,5,6/E:(2,3,4)/F:2,3,4,1,5,6/E:(2,3)/rA:9nOOOOOPHHH/rB:;;;s2;d1s3s4s5;s2;s3;s4;/rC:;2.5,-.866,0;1,1,0;1,-1,0;2,0,0;1,0,0;3,-.866,0;.567,1.25,0;1.433,-1.25,0;

Duplicates ChEBI29282

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29282.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29282.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29282.sdf

Formula	H₃O₅P
MW	113.99
InChIKey	MPNNOLHYOHFJKL-IBIRENAJNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	-0.4313
PSA	96.8
MR	15.7579
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.17153
PM7_Total_Energy_ev	-1693.28513
PM7_Electronic_Energy_ev	-4906.91625
PM7_Dipole_Debye	2.07773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.061
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	114.88
PM7_COSMO_Volue_cubic_ang	99.47
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	10.061
PM7_Energy_Gap_ev	9.013
PM7_Global_Hardness_ev	4.5065
PM7_Global_Softness_ev	0.22190169754798625
PM7_Chemical_Potential_ev	-5.5545
PM7_Electronigativity_ev	5.5545
PM7_Back_Donation_Energy_ev	-1.126625
PM7_Electrophilicity_ev	3.4231077610118716
OPENEYE_Name	hydroxy dihydrogen phosphate
SMILES	O=P(O)(O)OO
Canonical_SMILES	OOP(=O)(O)O
InChI	1/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)/f/h2-3H
InChI_3D	1S/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)
AuxInfo	1/1/N:2,1,3,4,5,6/E:(2,3,4)/F:2,3,4,1,5,6/E:(2,3)/rA:9nOOOOOPHHH/rB:;;;s2;d1s3s4s5;s2;s3;s4;/rC:;2.5,-.866,0;1,1,0;1,-1,0;2,0,0;1,0,0;3,-.866,0;.567,1.25,0;1.433,-1.25,0;
Duplicates	ChEBI29282
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29282.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29282.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29282.sdf