CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33017_s0 (10462)

Formula H₃O₇P₂

MW 176.97

InChIKey XPPKVPWEQAFLFU-UMJSHISMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.72

logP -0.8116

PSA 143.91

MR 25.1732

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -472.86121

PM7_Total_Energy_ev -2466.55402

PM7_Electronic_Energy_ev -8557.68606

PM7_Dipole_Debye 3.81796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.211

PM7_LUMO_Energy_ev 3.238

PM7_COSMO_Area_square_ang 149.33

PM7_COSMO_Volue_cubic_ang 140.01

PM7_Electron_Affinity_ev -3.238

PM7_Ionization_Energy_ev 5.211

PM7_Energy_Gap_ev 8.449

PM7_Global_Hardness_ev 4.2245

PM7_Global_Softness_ev 0.23671440407148775

PM7_Chemical_Potential_ev -0.9865

PM7_Electronigativity_ev 0.9865

PM7_Back_Donation_Energy_ev -1.056125

PM7_Electrophilicity_ev 0.1151831281808498

OPENEYE_Name phosphono hydrogen phosphate

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

Canonical_SMILES OP(=O)(OP(=O)(O)O)O

InChI 1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-1/fH3O7P2/h1-2,4H/q-1

InChI_3D 1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)

AuxInfo 1/1/N:1,2,4,3,5,6,7,8,9/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:5,6,3,4,1,2,7,9,8/E:(1,2)(5,6)/rA:12cO-OOOOOOPPHHH/rB:;;;;;;s1d2s4s7;d3s5s6s7;s4;s5;s6;/rC:;2,0,0;1,-3,0;1,1,0;0,-2,0;2,-2,0;1,-1,0;1,0,0;1,-2,0;.567,1.25,0;-.25,-2.433,0;2.25,-1.567,0;

Duplicates ChEBI33017_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33017_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33017_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33017_s0.sdf

Formula	H₃O₇P₂
MW	176.97
InChIKey	XPPKVPWEQAFLFU-UMJSHISMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.72
logP	-0.8116
PSA	143.91
MR	25.1732
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-472.86121
PM7_Total_Energy_ev	-2466.55402
PM7_Electronic_Energy_ev	-8557.68606
PM7_Dipole_Debye	3.81796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.211
PM7_LUMO_Energy_ev	3.238
PM7_COSMO_Area_square_ang	149.33
PM7_COSMO_Volue_cubic_ang	140.01
PM7_Electron_Affinity_ev	-3.238
PM7_Ionization_Energy_ev	5.211
PM7_Energy_Gap_ev	8.449
PM7_Global_Hardness_ev	4.2245
PM7_Global_Softness_ev	0.23671440407148775
PM7_Chemical_Potential_ev	-0.9865
PM7_Electronigativity_ev	0.9865
PM7_Back_Donation_Energy_ev	-1.056125
PM7_Electrophilicity_ev	0.1151831281808498
OPENEYE_Name	phosphono hydrogen phosphate
SMILES	[O-]P(=O)(O)OP(=O)(O)O
Canonical_SMILES	OP(=O)(OP(=O)(O)O)O
InChI	1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-1/fH3O7P2/h1-2,4H/q-1
InChI_3D	1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)
AuxInfo	1/1/N:1,2,4,3,5,6,7,8,9/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:5,6,3,4,1,2,7,9,8/E:(1,2)(5,6)/rA:12cO-OOOOOOPPHHH/rB:;;;;;;s1d2s4s7;d3s5s6s7;s4;s5;s6;/rC:;2,0,0;1,-3,0;1,1,0;0,-2,0;2,-2,0;1,-1,0;1,0,0;1,-2,0;.567,1.25,0;-.25,-2.433,0;2.25,-1.567,0;
Duplicates	ChEBI33017_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33017_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33017_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33017_s0.sdf