CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40926_s0 (12957)

Formula C₂H₇O₃P

MW 110.05

InChIKey VUERQRKTYBIULR-TULZNQERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 0.4049

PSA 70

MR 22.9763

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.48663

PM7_Total_Energy_ev -1403.96559

PM7_Electronic_Energy_ev -4581.45707

PM7_Dipole_Debye 3.6454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.272

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 133.6

PM7_COSMO_Volue_cubic_ang 118.93

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 10.272

PM7_Energy_Gap_ev 10.272

PM7_Global_Hardness_ev 5.136

PM7_Global_Softness_ev 0.19470404984423675

PM7_Chemical_Potential_ev -5.136

PM7_Electronigativity_ev 5.136

PM7_Back_Donation_Energy_ev -1.284

PM7_Electrophilicity_ev 2.568

OPENEYE_Name ethoxyphosphinic acid

SMILES CCOP(=O)O

Canonical_SMILES CCO[P@H](=O)O

InChI 1/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)/f/h3H

InChI_3D 1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)

AuxInfo 1/1/N:1,2,3,4,5,6/E:(3,4)/F:1,2,4,3,5,6/CRV:6.5/rA:13cCCOOOPHHHHHHH/rB:s1;;;s2;d3s4s5;s1;s1;s1;s2;s2;s4;s6;/rC:;0,1,0;-1,3,0;0,4,0;0,2,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.433,4.25,0;.5,3,0;

Duplicates ChEBI40926_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40926_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40926_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40926_s0.sdf

Formula	C₂H₇O₃P
MW	110.05
InChIKey	VUERQRKTYBIULR-TULZNQERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	0.4049
PSA	70
MR	22.9763
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.48663
PM7_Total_Energy_ev	-1403.96559
PM7_Electronic_Energy_ev	-4581.45707
PM7_Dipole_Debye	3.6454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.272
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	133.6
PM7_COSMO_Volue_cubic_ang	118.93
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	10.272
PM7_Energy_Gap_ev	10.272
PM7_Global_Hardness_ev	5.136
PM7_Global_Softness_ev	0.19470404984423675
PM7_Chemical_Potential_ev	-5.136
PM7_Electronigativity_ev	5.136
PM7_Back_Donation_Energy_ev	-1.284
PM7_Electrophilicity_ev	2.568
OPENEYE_Name	ethoxyphosphinic acid
SMILES	CCOP(=O)O
Canonical_SMILES	CCO[P@H](=O)O
InChI	1/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)/f/h3H
InChI_3D	1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)
AuxInfo	1/1/N:1,2,3,4,5,6/E:(3,4)/F:1,2,4,3,5,6/CRV:6.5/rA:13cCCOOOPHHHHHHH/rB:s1;;;s2;d3s4s5;s1;s1;s1;s2;s2;s4;s6;/rC:;0,1,0;-1,3,0;0,4,0;0,2,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.433,4.25,0;.5,3,0;
Duplicates	ChEBI40926_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40926_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40926_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40926_s0.sdf