CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33463_s0 (10564)

Formula H₃O₅P₂

MW 144.97

InChIKey XQRLCLUYWUNEEH-XPZPXDGKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP -0.233

PSA 130.77

MR 23.5256

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.54012

PM7_Total_Energy_ev -1874.23451

PM7_Electronic_Energy_ev -5466.21902

PM7_Dipole_Debye 4.69731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.106

PM7_LUMO_Energy_ev 3.061

PM7_COSMO_Area_square_ang 135.2

PM7_COSMO_Volue_cubic_ang 122.49

PM7_Electron_Affinity_ev -3.061

PM7_Ionization_Energy_ev 5.106

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -1.0225

PM7_Electronigativity_ev 1.0225

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 0.12801594832863963

OPENEYE_Name hydroxyphosphonoyloxyphosphinate

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

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

InChI 1/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-1/fH3O5P2/h1H/q-1

InChI_3D 1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(1,2,3,4)(6,7)/gE:(1,2)/F:4,3,1,2,5,7,6/E:(3,4)/CRV:6.5,7.5/rA:10cO-OOOOPPHHH/rB:;;;;s1d2s5;d3s4s5;s4;s6;s7;/rC:;1,1,0;2,-2,0;1,-3,0;1,-1,0;1,0,0;1,-2,0;1.433,-3.25,0;1.5,0,0;.5,-2,0;

Duplicates ChEBI33463_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33463_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33463_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33463_s0.sdf

Formula	H₃O₅P₂
MW	144.97
InChIKey	XQRLCLUYWUNEEH-XPZPXDGKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	-0.233
PSA	130.77
MR	23.5256
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.54012
PM7_Total_Energy_ev	-1874.23451
PM7_Electronic_Energy_ev	-5466.21902
PM7_Dipole_Debye	4.69731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.106
PM7_LUMO_Energy_ev	3.061
PM7_COSMO_Area_square_ang	135.2
PM7_COSMO_Volue_cubic_ang	122.49
PM7_Electron_Affinity_ev	-3.061
PM7_Ionization_Energy_ev	5.106
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-1.0225
PM7_Electronigativity_ev	1.0225
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	0.12801594832863963
OPENEYE_Name	hydroxyphosphonoyloxyphosphinate
SMILES	[O-]P(=O)OP(=O)O
Canonical_SMILES	O[P@@H](=O)O[P@@H](=O)O
InChI	1/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-1/fH3O5P2/h1H/q-1
InChI_3D	1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(1,2,3,4)(6,7)/gE:(1,2)/F:4,3,1,2,5,7,6/E:(3,4)/CRV:6.5,7.5/rA:10cO-OOOOPPHHH/rB:;;;;s1d2s5;d3s4s5;s4;s6;s7;/rC:;1,1,0;2,-2,0;1,-3,0;1,-1,0;1,0,0;1,-2,0;1.433,-3.25,0;1.5,0,0;.5,-2,0;
Duplicates	ChEBI33463_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33463_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33463_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33463_s0.sdf