CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29262_s0 (8626)

Formula H₂O₅P₂

MW 143.96

InChIKey XQRLCLUYWUNEEH-UJHCFZDGNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP -0.233

PSA 130.77

MR 23.5256

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.38997

PM7_Total_Energy_ev -1858.90825

PM7_Electronic_Energy_ev -5222.15635

PM7_Dipole_Debye 1.99411

PM7_Point_Group C2

PM7_HOMO_Energy_ev -1.26

PM7_LUMO_Energy_ev 7.177

PM7_COSMO_Area_square_ang 132.46

PM7_COSMO_Volue_cubic_ang 119.74

PM7_Electron_Affinity_ev -7.177

PM7_Ionization_Energy_ev 1.26

PM7_Energy_Gap_ev 8.437

PM7_Global_Hardness_ev 4.2185

PM7_Global_Softness_ev 0.23705108450871162

PM7_Chemical_Potential_ev 2.9585

PM7_Electronigativity_ev -2.9585

PM7_Back_Donation_Energy_ev -1.054625

PM7_Electrophilicity_ev 1.0374211508830153

OPENEYE_Name oxidophosphonoyloxyphosphinate

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-2/fH2O5P2/q-2

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

AuxInfo 1/1/N:1,3,2,4,5,6,7/E:(1,2,3,4)(6,7)/gE:(1,2)/F:m/E:m/CRV:6.5,7.5/rA:9cO-O-OOOPPHH/rB:;;;;s1d3s5;s2d4s5;s6;s7;/rC:;2,-2,0;1,1,0;1,-3,0;1,-1,0;1,0,0;1,-2,0;1.5,0,0;.5,-2,0;

Duplicates ChEBI29262_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29262_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29262_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29262_s0.sdf

Formula	H₂O₅P₂
MW	143.96
InChIKey	XQRLCLUYWUNEEH-UJHCFZDGNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	-0.233
PSA	130.77
MR	23.5256
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.38997
PM7_Total_Energy_ev	-1858.90825
PM7_Electronic_Energy_ev	-5222.15635
PM7_Dipole_Debye	1.99411
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-1.26
PM7_LUMO_Energy_ev	7.177
PM7_COSMO_Area_square_ang	132.46
PM7_COSMO_Volue_cubic_ang	119.74
PM7_Electron_Affinity_ev	-7.177
PM7_Ionization_Energy_ev	1.26
PM7_Energy_Gap_ev	8.437
PM7_Global_Hardness_ev	4.2185
PM7_Global_Softness_ev	0.23705108450871162
PM7_Chemical_Potential_ev	2.9585
PM7_Electronigativity_ev	-2.9585
PM7_Back_Donation_Energy_ev	-1.054625
PM7_Electrophilicity_ev	1.0374211508830153
OPENEYE_Name	oxidophosphonoyloxyphosphinate
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-2/fH2O5P2/q-2
InChI_3D	1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)
AuxInfo	1/1/N:1,3,2,4,5,6,7/E:(1,2,3,4)(6,7)/gE:(1,2)/F:m/E:m/CRV:6.5,7.5/rA:9cO-O-OOOPPHH/rB:;;;;s1d3s5;s2d4s5;s6;s7;/rC:;2,-2,0;1,1,0;1,-3,0;1,-1,0;1,0,0;1,-2,0;1.5,0,0;.5,-2,0;
Duplicates	ChEBI29262_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29262_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29262_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29262_s0.sdf