CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23814 (7435)

Formula C₂H₇O₂P

MW 94.05

InChIKey GOJNABIZVJCYFL-TULZNQERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 0.5164

PSA 47.11

MR 21.5533

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.67068

PM7_Total_Energy_ev -1108.38777

PM7_Electronic_Energy_ev -3393.02722

PM7_Dipole_Debye 4.13155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev 0.672

PM7_COSMO_Area_square_ang 121.95

PM7_COSMO_Volue_cubic_ang 110.38

PM7_Electron_Affinity_ev -0.672

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 10.073

PM7_Global_Hardness_ev 5.0365

PM7_Global_Softness_ev 0.19855058076044874

PM7_Chemical_Potential_ev -4.3645

PM7_Electronigativity_ev 4.3645

PM7_Back_Donation_Energy_ev -1.259125

PM7_Electrophilicity_ev 1.8910811327310633

OPENEYE_Name dimethylphosphinic acid

SMILES CP(=O)(C)O

Canonical_SMILES CP(=O)(O)C

InChI 1/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)/f/h3H

InChI_3D 1S/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2)(3,4)/F:1,2,4,3,5/E:(1,2)/rA:12nCCOOPHHHHHHH/rB:;;;s1s2d3s4;s1;s1;s1;s2;s2;s2;s4;/rC:;0,2,0;-1,1,0;1,1,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;1.25,1.433,0;

Duplicates ChEBI23814

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23814.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23814.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23814.sdf

Formula	C₂H₇O₂P
MW	94.05
InChIKey	GOJNABIZVJCYFL-TULZNQERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	0.5164
PSA	47.11
MR	21.5533
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.67068
PM7_Total_Energy_ev	-1108.38777
PM7_Electronic_Energy_ev	-3393.02722
PM7_Dipole_Debye	4.13155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	0.672
PM7_COSMO_Area_square_ang	121.95
PM7_COSMO_Volue_cubic_ang	110.38
PM7_Electron_Affinity_ev	-0.672
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	10.073
PM7_Global_Hardness_ev	5.0365
PM7_Global_Softness_ev	0.19855058076044874
PM7_Chemical_Potential_ev	-4.3645
PM7_Electronigativity_ev	4.3645
PM7_Back_Donation_Energy_ev	-1.259125
PM7_Electrophilicity_ev	1.8910811327310633
OPENEYE_Name	dimethylphosphinic acid
SMILES	CP(=O)(C)O
Canonical_SMILES	CP(=O)(O)C
InChI	1/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)/f/h3H
InChI_3D	1S/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2)(3,4)/F:1,2,4,3,5/E:(1,2)/rA:12nCCOOPHHHHHHH/rB:;;;s1s2d3s4;s1;s1;s1;s2;s2;s2;s4;/rC:;0,2,0;-1,1,0;1,1,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;1.25,1.433,0;
Duplicates	ChEBI23814
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23814.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23814.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23814.sdf