CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48315_s0 (13944)

Formula H₂O₁₀P₃

MW 254.93

InChIKey UNXRWKVEANCORM-MHWZDVLVNA-K

Entry_Date 2023-11-01

Net_Charge -3

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 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.6

logP -0.6946

PSA 200.25

MR 36.0835

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -527.48441

PM7_Total_Energy_ev -3511.88941

PM7_Electronic_Energy_ev -14095.14922

PM7_Dipole_Debye 2.63291

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.682

PM7_LUMO_Energy_ev 8.811

PM7_COSMO_Area_square_ang 200.7

PM7_COSMO_Volue_cubic_ang 198.92

PM7_Electron_Affinity_ev -8.811

PM7_Ionization_Energy_ev -1.682

PM7_Energy_Gap_ev 7.129

PM7_Global_Hardness_ev 3.5645

PM7_Global_Softness_ev 0.28054425585636134

PM7_Chemical_Potential_ev 5.2465

PM7_Electronigativity_ev -5.2465

PM7_Back_Donation_Energy_ev -0.891125

PM7_Electrophilicity_ev 3.861097243652686

OPENEYE_Name [[hydroxy(oxido)phosphoryl]oxy-oxido-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-3/fH2O10P3/h1,4H/q-3

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:1,4,7,2,5,8,3,6,9,10,11,12,13/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/gE:(2,3)/F:7,1,4,8,2,5,3,6,9,10,11,12,13/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/rA:15cO-O-O-OOOOOOOPPPHH/rB:;;;;;;;;;s1d4s7s9;s2d5s8s10;s3d6s9s10;s7;s8;/rC:;2,-4,0;0,-2,0;2,0,0;0,-4,0;2,-2,0;1,1,0;1,-5,0;1,-1,0;1,-3,0;1,0,0;1,-4,0;1,-2,0;.567,1.25,0;1.433,-5.25,0;

Duplicates ChEBI48315_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48315_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48315_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48315_s0.sdf

Formula	H₂O₁₀P₃
MW	254.93
InChIKey	UNXRWKVEANCORM-MHWZDVLVNA-K
Entry_Date	2023-11-01
Net_Charge	-3
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	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.6
logP	-0.6946
PSA	200.25
MR	36.0835
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-527.48441
PM7_Total_Energy_ev	-3511.88941
PM7_Electronic_Energy_ev	-14095.14922
PM7_Dipole_Debye	2.63291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.682
PM7_LUMO_Energy_ev	8.811
PM7_COSMO_Area_square_ang	200.7
PM7_COSMO_Volue_cubic_ang	198.92
PM7_Electron_Affinity_ev	-8.811
PM7_Ionization_Energy_ev	-1.682
PM7_Energy_Gap_ev	7.129
PM7_Global_Hardness_ev	3.5645
PM7_Global_Softness_ev	0.28054425585636134
PM7_Chemical_Potential_ev	5.2465
PM7_Electronigativity_ev	-5.2465
PM7_Back_Donation_Energy_ev	-0.891125
PM7_Electrophilicity_ev	3.861097243652686
OPENEYE_Name	[[hydroxy(oxido)phosphoryl]oxy-oxido-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-3/fH2O10P3/h1,4H/q-3
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:1,4,7,2,5,8,3,6,9,10,11,12,13/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/gE:(2,3)/F:7,1,4,8,2,5,3,6,9,10,11,12,13/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/rA:15cO-O-O-OOOOOOOPPPHH/rB:;;;;;;;;;s1d4s7s9;s2d5s8s10;s3d6s9s10;s7;s8;/rC:;2,-4,0;0,-2,0;2,0,0;0,-4,0;2,-2,0;1,1,0;1,-5,0;1,-1,0;1,-3,0;1,0,0;1,-4,0;1,-2,0;.567,1.25,0;1.433,-5.25,0;
Duplicates	ChEBI48315_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48315_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48315_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48315_s0.sdf