CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194177_s0 (107472)

Formula C₂H₆O₄P

MW 125.04

InChIKey ZBURELSAUHPHKC-HGRBJAJUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.24

logP -0.4976

PSA 87.57

MR 23.8769

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.21002

PM7_Total_Energy_ev -1687.58596

PM7_Electronic_Energy_ev -5781.16398

PM7_Dipole_Debye 3.13615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.646

PM7_LUMO_Energy_ev 5.335

PM7_COSMO_Area_square_ang 135.07

PM7_COSMO_Volue_cubic_ang 126.84

PM7_Electron_Affinity_ev -5.335

PM7_Ionization_Energy_ev 4.646

PM7_Energy_Gap_ev 9.981

PM7_Global_Hardness_ev 4.9905

PM7_Global_Softness_ev 0.20038072337441137

PM7_Chemical_Potential_ev 0.3445

PM7_Electronigativity_ev -0.3445

PM7_Back_Donation_Energy_ev -1.247625

PM7_Electrophilicity_ev 0.011890617172627993

OPENEYE_Name hydroxy-[(1~{R})-1-hydroxyethyl]phosphinate

SMILES CC(O)P(=O)([O-])O

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

InChI 1/C2H7O4P/c1-2(3)7(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-1/fC2H6O4P/h4H/q-1

InChI_3D 1S/C2H7O4P/c1-2(3)7(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-/m1/s1

AuxInfo 1/1/N:1,2,5,3,4,6,7/E:(4,5,6)/F:1,2,5,6,3,4,7/E:(5,6)/rA:13cCCO-OOOPHHHHHH/rB:s1;;;s2;;s2s3d4s6;s1;s1;s1;s2;s5;s6;/rC:;0,1,0;-1,2,0;1,2,0;-1,1,0;0,3,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;.5,1,0;-1.25,.567,0;-.433,3.25,0;

Duplicates ChEBI194177_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194177_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194177_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194177_s0.sdf

Formula	C₂H₆O₄P
MW	125.04
InChIKey	ZBURELSAUHPHKC-HGRBJAJUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.24
logP	-0.4976
PSA	87.57
MR	23.8769
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.21002
PM7_Total_Energy_ev	-1687.58596
PM7_Electronic_Energy_ev	-5781.16398
PM7_Dipole_Debye	3.13615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.646
PM7_LUMO_Energy_ev	5.335
PM7_COSMO_Area_square_ang	135.07
PM7_COSMO_Volue_cubic_ang	126.84
PM7_Electron_Affinity_ev	-5.335
PM7_Ionization_Energy_ev	4.646
PM7_Energy_Gap_ev	9.981
PM7_Global_Hardness_ev	4.9905
PM7_Global_Softness_ev	0.20038072337441137
PM7_Chemical_Potential_ev	0.3445
PM7_Electronigativity_ev	-0.3445
PM7_Back_Donation_Energy_ev	-1.247625
PM7_Electrophilicity_ev	0.011890617172627993
OPENEYE_Name	hydroxy-[(1~{R})-1-hydroxyethyl]phosphinate
SMILES	CC(O)P(=O)([O-])O
Canonical_SMILES	C[C@@H](P(=O)(O)O)O
InChI	1/C2H7O4P/c1-2(3)7(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-1/fC2H6O4P/h4H/q-1
InChI_3D	1S/C2H7O4P/c1-2(3)7(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-/m1/s1
AuxInfo	1/1/N:1,2,5,3,4,6,7/E:(4,5,6)/F:1,2,5,6,3,4,7/E:(5,6)/rA:13cCCO-OOOPHHHHHH/rB:s1;;;s2;;s2s3d4s6;s1;s1;s1;s2;s5;s6;/rC:;0,1,0;-1,2,0;1,2,0;-1,1,0;0,3,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;.5,1,0;-1.25,.567,0;-.433,3.25,0;
Duplicates	ChEBI194177_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194177_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194177_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194177_s0.sdf