CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48313_s0 (13942)

Formula H₄O₁₀P₃

MW 256.95

InChIKey UNXRWKVEANCORM-VCSKJPHINA-M

Entry_Date 2023-11-01

Net_Charge -1

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 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.59

logP -0.6946

PSA 200.25

MR 36.0835

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -656.12125

PM7_Total_Energy_ev -3544.089

PM7_Electronic_Energy_ev -14944.6144

PM7_Dipole_Debye 6.9632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.316

PM7_LUMO_Energy_ev 1.921

PM7_COSMO_Area_square_ang 198.63

PM7_COSMO_Volue_cubic_ang 199.49

PM7_Electron_Affinity_ev -1.921

PM7_Ionization_Energy_ev 5.316

PM7_Energy_Gap_ev 7.237

PM7_Global_Hardness_ev 3.6185

PM7_Global_Softness_ev 0.2763576067431256

PM7_Chemical_Potential_ev -1.6975

PM7_Electronigativity_ev 1.6975

PM7_Back_Donation_Energy_ev -0.904625

PM7_Electrophilicity_ev 0.39816308553267926

OPENEYE_Name [hydroxy(phosphonooxy)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-1/fH4O10P3/h1-2,4,7H/q-1

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:1,2,5,3,6,7,4,8,9,10,11,12,13/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/gE:(2,3)/F:6,7,3,5,1,2,8,4,10,9,12,11,13/E:(1,2)(5,6)/rA:17cO-OOOOOOOOOPPPHHHH/rB:;;;;;;;;;s1d2s5s9;d3s6s7s10;d4s8s9s10;s5;s6;s7;s8;/rC:;2,0,0;-2,-2,0;2,-2,0;1,1,0;-1,-1,0;-1,-3,0;1,-3,0;1,-1,0;0,-2,0;1,0,0;-1,-2,0;1,-2,0;.567,1.25,0;-1.433,-.75,0;-.567,-3.25,0;1.433,-3.25,0;

Duplicates ChEBI48313_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48313_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48313_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48313_s0.sdf

Formula	H₄O₁₀P₃
MW	256.95
InChIKey	UNXRWKVEANCORM-VCSKJPHINA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.59
logP	-0.6946
PSA	200.25
MR	36.0835
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-656.12125
PM7_Total_Energy_ev	-3544.089
PM7_Electronic_Energy_ev	-14944.6144
PM7_Dipole_Debye	6.9632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.316
PM7_LUMO_Energy_ev	1.921
PM7_COSMO_Area_square_ang	198.63
PM7_COSMO_Volue_cubic_ang	199.49
PM7_Electron_Affinity_ev	-1.921
PM7_Ionization_Energy_ev	5.316
PM7_Energy_Gap_ev	7.237
PM7_Global_Hardness_ev	3.6185
PM7_Global_Softness_ev	0.2763576067431256
PM7_Chemical_Potential_ev	-1.6975
PM7_Electronigativity_ev	1.6975
PM7_Back_Donation_Energy_ev	-0.904625
PM7_Electrophilicity_ev	0.39816308553267926
OPENEYE_Name	[hydroxy(phosphonooxy)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-1/fH4O10P3/h1-2,4,7H/q-1
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:1,2,5,3,6,7,4,8,9,10,11,12,13/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/gE:(2,3)/F:6,7,3,5,1,2,8,4,10,9,12,11,13/E:(1,2)(5,6)/rA:17cO-OOOOOOOOOPPPHHHH/rB:;;;;;;;;;s1d2s5s9;d3s6s7s10;d4s8s9s10;s5;s6;s7;s8;/rC:;2,0,0;-2,-2,0;2,-2,0;1,1,0;-1,-1,0;-1,-3,0;1,-3,0;1,-1,0;0,-2,0;1,0,0;-1,-2,0;1,-2,0;.567,1.25,0;-1.433,-.75,0;-.567,-3.25,0;1.433,-3.25,0;
Duplicates	ChEBI48313_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48313_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48313_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48313_s0.sdf