CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45129 (13492)

Formula CH₅O₃P

MW 96.02

InChIKey YACKEPLHDIMKIO-IBIRENAJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP -0.2061

PSA 67.34

MR 17.9081

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.95673

PM7_Total_Energy_ev -1254.76303

PM7_Electronic_Energy_ev -3533.76071

PM7_Dipole_Debye 2.18599

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.879

PM7_LUMO_Energy_ev 0.702

PM7_COSMO_Area_square_ang 112.71

PM7_COSMO_Volue_cubic_ang 97.92

PM7_Electron_Affinity_ev -0.702

PM7_Ionization_Energy_ev 9.879

PM7_Energy_Gap_ev 10.581

PM7_Global_Hardness_ev 5.2905

PM7_Global_Softness_ev 0.18901805122389187

PM7_Chemical_Potential_ev -4.5885

PM7_Electronigativity_ev 4.5885

PM7_Back_Donation_Energy_ev -1.322625

PM7_Electrophilicity_ev 1.9898244258576694

OPENEYE_Name methylphosphonic acid

SMILES CP(=O)(O)O

Canonical_SMILES CP(=O)(O)O

InChI 1/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/f/h2-3H

InChI_3D 1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5/E:(2,3,4)/F:1,3,4,2,5/E:(2,3)/rA:10nCOOOPHHHHH/rB:;;;s1d2s3s4;s1;s1;s1;s3;s4;/rC:;-1,1,0;1,1,0;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;1.25,1.433,0;-.433,2.25,0;

Duplicates ChEBI45129

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45129.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45129.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45129.sdf

Formula	CH₅O₃P
MW	96.02
InChIKey	YACKEPLHDIMKIO-IBIRENAJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	-0.2061
PSA	67.34
MR	17.9081
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.95673
PM7_Total_Energy_ev	-1254.76303
PM7_Electronic_Energy_ev	-3533.76071
PM7_Dipole_Debye	2.18599
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.879
PM7_LUMO_Energy_ev	0.702
PM7_COSMO_Area_square_ang	112.71
PM7_COSMO_Volue_cubic_ang	97.92
PM7_Electron_Affinity_ev	-0.702
PM7_Ionization_Energy_ev	9.879
PM7_Energy_Gap_ev	10.581
PM7_Global_Hardness_ev	5.2905
PM7_Global_Softness_ev	0.18901805122389187
PM7_Chemical_Potential_ev	-4.5885
PM7_Electronigativity_ev	4.5885
PM7_Back_Donation_Energy_ev	-1.322625
PM7_Electrophilicity_ev	1.9898244258576694
OPENEYE_Name	methylphosphonic acid
SMILES	CP(=O)(O)O
Canonical_SMILES	CP(=O)(O)O
InChI	1/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/f/h2-3H
InChI_3D	1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5/E:(2,3,4)/F:1,3,4,2,5/E:(2,3)/rA:10nCOOOPHHHHH/rB:;;;s1d2s3s4;s1;s1;s1;s3;s4;/rC:;-1,1,0;1,1,0;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;1.25,1.433,0;-.433,2.25,0;
Duplicates	ChEBI45129
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45129.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45129.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45129.sdf