CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1159 (281)

Formula C₂H₇O₄P

MW 126.05

InChIKey SEHJHHHUIGULEI-NUMVZRSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.31

logP -0.8436

PSA 87.57

MR 23.8769

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.81439

PM7_Total_Energy_ev -1699.47811

PM7_Electronic_Energy_ev -5893.09314

PM7_Dipole_Debye 3.30823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.734

PM7_LUMO_Energy_ev 0.687

PM7_COSMO_Area_square_ang 140.69

PM7_COSMO_Volue_cubic_ang 131.65

PM7_Electron_Affinity_ev -0.687

PM7_Ionization_Energy_ev 9.734

PM7_Energy_Gap_ev 10.421

PM7_Global_Hardness_ev 5.2105

PM7_Global_Softness_ev 0.19192016121293543

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -1.302625

PM7_Electrophilicity_ev 1.963540183283754

OPENEYE_Name 2-hydroxyethylphosphonic acid

SMILES C(CP(=O)(O)O)O

Canonical_SMILES OCCP(=O)(O)O

InChI 1/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)/f/h4-5H

InChI_3D 1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)

AuxInfo 1/1/N:1,2,4,3,5,6,7/E:(4,5,6)/F:1,2,4,5,6,3,7/E:(4,5)/rA:14nCCOOOOPHHHHHHH/rB:s1;;s1;;;s2d3s5s6;s1;s1;s2;s2;s4;s5;s6;/rC:;1,0,0;2,1,0;-1,0,0;2,-1,0;3,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;2.433,-1.25,0;3.25,.433,0;

Duplicates ChEBI1159

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1159.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1159.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1159.sdf

Formula	C₂H₇O₄P
MW	126.05
InChIKey	SEHJHHHUIGULEI-NUMVZRSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.31
logP	-0.8436
PSA	87.57
MR	23.8769
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.81439
PM7_Total_Energy_ev	-1699.47811
PM7_Electronic_Energy_ev	-5893.09314
PM7_Dipole_Debye	3.30823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.734
PM7_LUMO_Energy_ev	0.687
PM7_COSMO_Area_square_ang	140.69
PM7_COSMO_Volue_cubic_ang	131.65
PM7_Electron_Affinity_ev	-0.687
PM7_Ionization_Energy_ev	9.734
PM7_Energy_Gap_ev	10.421
PM7_Global_Hardness_ev	5.2105
PM7_Global_Softness_ev	0.19192016121293543
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-1.302625
PM7_Electrophilicity_ev	1.963540183283754
OPENEYE_Name	2-hydroxyethylphosphonic acid
SMILES	C(CP(=O)(O)O)O
Canonical_SMILES	OCCP(=O)(O)O
InChI	1/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)/f/h4-5H
InChI_3D	1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)
AuxInfo	1/1/N:1,2,4,3,5,6,7/E:(4,5,6)/F:1,2,4,5,6,3,7/E:(4,5)/rA:14nCCOOOOPHHHHHHH/rB:s1;;s1;;;s2d3s5s6;s1;s1;s2;s2;s4;s5;s6;/rC:;1,0,0;2,1,0;-1,0,0;2,-1,0;3,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;2.433,-1.25,0;3.25,.433,0;
Duplicates	ChEBI1159
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1159.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1159.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1159.sdf