CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48314_s0 (13943)

Formula H₃O₁₀P₃

MW 255.94

InChIKey UNXRWKVEANCORM-NESMAVTANA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.25

logP -0.6946

PSA 200.25

MR 36.0835

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -632.93945

PM7_Total_Energy_ev -3529.78617

PM7_Electronic_Energy_ev -14528.33413

PM7_Dipole_Debye 3.93042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.095

PM7_LUMO_Energy_ev 5.64

PM7_COSMO_Area_square_ang 200.73

PM7_COSMO_Volue_cubic_ang 199.71

PM7_Electron_Affinity_ev -5.64

PM7_Ionization_Energy_ev 2.095

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev 1.7725

PM7_Electronigativity_ev -1.7725

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 0.4061740465416936

OPENEYE_Name [hydroxy-[hydroxy(oxido)phosphoryl]oxy-phosphoryl] hydrogen phosphate

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

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

InChI 1/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-2/fH3O10P3/h1,4,7H/q-2

InChI_3D 1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)

AuxInfo 1/1/N:1,3,6,2,4,7,5,8,9,10,11,12,13/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/gE:(2,3)/F:6,1,3,7,2,4,8,5,9,10,11,12,13/E:(1,4)(2,3,5,6)(9,10)(11,12)/rA:16cO-O-OOOOOOOOPPPHHH/rB:;;;;;;;;;s1d3s6s9;s2d4s7s10;d5s8s9s10;s6;s7;s8;/rC:;-1,-3,0;2,0,0;-1,-1,0;2,-2,0;1,1,0;-2,-2,0;1,-3,0;1,-1,0;0,-2,0;1,0,0;-1,-2,0;1,-2,0;.567,1.25,0;-2.25,-2.433,0;1.433,-3.25,0;

Duplicates ChEBI48314_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48314_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48314_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48314_s0.sdf

Formula	H₃O₁₀P₃
MW	255.94
InChIKey	UNXRWKVEANCORM-NESMAVTANA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.25
logP	-0.6946
PSA	200.25
MR	36.0835
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-632.93945
PM7_Total_Energy_ev	-3529.78617
PM7_Electronic_Energy_ev	-14528.33413
PM7_Dipole_Debye	3.93042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.095
PM7_LUMO_Energy_ev	5.64
PM7_COSMO_Area_square_ang	200.73
PM7_COSMO_Volue_cubic_ang	199.71
PM7_Electron_Affinity_ev	-5.64
PM7_Ionization_Energy_ev	2.095
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	1.7725
PM7_Electronigativity_ev	-1.7725
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	0.4061740465416936
OPENEYE_Name	[hydroxy-[hydroxy(oxido)phosphoryl]oxy-phosphoryl] hydrogen phosphate
SMILES	[O-]P(=O)(O)OP(=O)(O)OP(=O)([O-])O
Canonical_SMILES	OP(=O)(OP(=O)(O)O)OP(=O)(O)O
InChI	1/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-2/fH3O10P3/h1,4,7H/q-2
InChI_3D	1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)
AuxInfo	1/1/N:1,3,6,2,4,7,5,8,9,10,11,12,13/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/gE:(2,3)/F:6,1,3,7,2,4,8,5,9,10,11,12,13/E:(1,4)(2,3,5,6)(9,10)(11,12)/rA:16cO-O-OOOOOOOOPPPHHH/rB:;;;;;;;;;s1d3s6s9;s2d4s7s10;d5s8s9s10;s6;s7;s8;/rC:;-1,-3,0;2,0,0;-1,-1,0;2,-2,0;1,1,0;-2,-2,0;1,-3,0;1,-1,0;0,-2,0;1,0,0;-1,-2,0;1,-2,0;.567,1.25,0;-2.25,-2.433,0;1.433,-3.25,0;
Duplicates	ChEBI48314_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48314_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48314_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48314_s0.sdf