CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45212_s0 (13501)

Formula H₂O₇P₂

MW 175.96

InChIKey XPPKVPWEQAFLFU-JLZDWURANA-L

Entry_Date 2023-11-01

Net_Charge -2

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 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP -0.8116

PSA 143.91

MR 25.1732

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -427.65008

PM7_Total_Energy_ev -2451.38846

PM7_Electronic_Energy_ev -8158.42921

PM7_Dipole_Debye 3.75694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.052

PM7_LUMO_Energy_ev 7.016

PM7_COSMO_Area_square_ang 152.17

PM7_COSMO_Volue_cubic_ang 142.38

PM7_Electron_Affinity_ev -7.016

PM7_Ionization_Energy_ev 1.052

PM7_Energy_Gap_ev 8.068

PM7_Global_Hardness_ev 4.034

PM7_Global_Softness_ev 0.2478929102627665

PM7_Chemical_Potential_ev 2.982

PM7_Electronigativity_ev -2.982

PM7_Back_Donation_Energy_ev -1.0085

PM7_Electrophilicity_ev 1.1021720376797224

OPENEYE_Name [hydroxy(oxido)phosphoryl] 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-2/fH2O7P2/h1,4H/q-2

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:1,3,5,2,4,6,7,8,9/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:5,1,3,6,2,4,7,8,9/E:(1,4)(2,3,5,6)(8,9)/rA:11cO-O-OOOOOPPHH/rB:;;;;;;s1d3s5s7;s2d4s6s7;s5;s6;/rC:;2,-2,0;2,0,0;0,-2,0;1,1,0;1,-3,0;1,-1,0;1,0,0;1,-2,0;.567,1.25,0;1.433,-3.25,0;

Duplicates ChEBI45212_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45212_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45212_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45212_s0.sdf

Formula	H₂O₇P₂
MW	175.96
InChIKey	XPPKVPWEQAFLFU-JLZDWURANA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	-0.8116
PSA	143.91
MR	25.1732
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-427.65008
PM7_Total_Energy_ev	-2451.38846
PM7_Electronic_Energy_ev	-8158.42921
PM7_Dipole_Debye	3.75694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.052
PM7_LUMO_Energy_ev	7.016
PM7_COSMO_Area_square_ang	152.17
PM7_COSMO_Volue_cubic_ang	142.38
PM7_Electron_Affinity_ev	-7.016
PM7_Ionization_Energy_ev	1.052
PM7_Energy_Gap_ev	8.068
PM7_Global_Hardness_ev	4.034
PM7_Global_Softness_ev	0.2478929102627665
PM7_Chemical_Potential_ev	2.982
PM7_Electronigativity_ev	-2.982
PM7_Back_Donation_Energy_ev	-1.0085
PM7_Electrophilicity_ev	1.1021720376797224
OPENEYE_Name	[hydroxy(oxido)phosphoryl] 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-2/fH2O7P2/h1,4H/q-2
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:1,3,5,2,4,6,7,8,9/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:5,1,3,6,2,4,7,8,9/E:(1,4)(2,3,5,6)(8,9)/rA:11cO-O-OOOOOPPHH/rB:;;;;;;s1d3s5s7;s2d4s6s7;s5;s6;/rC:;2,-2,0;2,0,0;0,-2,0;1,1,0;1,-3,0;1,-1,0;1,0,0;1,-2,0;.567,1.25,0;1.433,-3.25,0;
Duplicates	ChEBI45212_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45212_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45212_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45212_s0.sdf