CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48316 (13945)

Formula HO₁₀P₃

MW 253.92

InChIKey UNXRWKVEANCORM-RROHBJKCNA-J

Entry_Date 2023-11-01

Net_Charge -4

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 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.26

logP -0.6946

PSA 200.25

MR 36.0835

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.43544

PM7_Total_Energy_ev -3489.83259

PM7_Electronic_Energy_ev -13778.03147

PM7_Dipole_Debye 2.29105

PM7_Point_Group C1

PM7_HOMO_Energy_ev 5.387

PM7_LUMO_Energy_ev 12.303

PM7_COSMO_Area_square_ang 198.16

PM7_COSMO_Volue_cubic_ang 197.47

PM7_Electron_Affinity_ev -12.303

PM7_Ionization_Energy_ev -5.387

PM7_Energy_Gap_ev 6.916

PM7_Global_Hardness_ev 3.458

PM7_Global_Softness_ev 0.2891844997108155

PM7_Chemical_Potential_ev 8.845

PM7_Electronigativity_ev -8.845

PM7_Back_Donation_Energy_ev -0.8645

PM7_Electrophilicity_ev 11.312033689994216

OPENEYE_Name [hydroxy(phosphonatooxy)phosphoryl] 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-4/fHO10P3/h7H/q-4

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:1,2,5,3,4,6,7,8,9,10,11,12,13/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/gE:(2,3)/F:1,2,5,3,4,6,8,7,9,10,11,12,13/E:(1,2,3,4,5,6)(9,10)(11,12)/rA:14nO-O-O-O-OOOOOOPPPH/rB:;;;;;;;;;s1s2d5s9;s3s4d6s10;d7s8s9s10;s8;/rC:;1,1,0;3,-3,0;2,-2,0;1,-1,0;4,-2,0;3,1,0;4,0,0;2,0,0;3,-1,0;1,0,0;3,-2,0;3,0,0;4.25,.433,0;

Duplicates ChEBI48316

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48316.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48316.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48316.sdf

Formula	HO₁₀P₃
MW	253.92
InChIKey	UNXRWKVEANCORM-RROHBJKCNA-J
Entry_Date	2023-11-01
Net_Charge	-4
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	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.26
logP	-0.6946
PSA	200.25
MR	36.0835
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.43544
PM7_Total_Energy_ev	-3489.83259
PM7_Electronic_Energy_ev	-13778.03147
PM7_Dipole_Debye	2.29105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	5.387
PM7_LUMO_Energy_ev	12.303
PM7_COSMO_Area_square_ang	198.16
PM7_COSMO_Volue_cubic_ang	197.47
PM7_Electron_Affinity_ev	-12.303
PM7_Ionization_Energy_ev	-5.387
PM7_Energy_Gap_ev	6.916
PM7_Global_Hardness_ev	3.458
PM7_Global_Softness_ev	0.2891844997108155
PM7_Chemical_Potential_ev	8.845
PM7_Electronigativity_ev	-8.845
PM7_Back_Donation_Energy_ev	-0.8645
PM7_Electrophilicity_ev	11.312033689994216
OPENEYE_Name	[hydroxy(phosphonatooxy)phosphoryl] 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-4/fHO10P3/h7H/q-4
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:1,2,5,3,4,6,7,8,9,10,11,12,13/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/gE:(2,3)/F:1,2,5,3,4,6,8,7,9,10,11,12,13/E:(1,2,3,4,5,6)(9,10)(11,12)/rA:14nO-O-O-O-OOOOOOPPPH/rB:;;;;;;;;;s1s2d5s9;s3s4d6s10;d7s8s9s10;s8;/rC:;1,1,0;3,-3,0;2,-2,0;1,-1,0;4,-2,0;3,1,0;4,0,0;2,0,0;3,-1,0;1,0,0;3,-2,0;3,0,0;4.25,.433,0;
Duplicates	ChEBI48316
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48316.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48316.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48316.sdf