CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11493_m2 (9231)

Formula O₁₀P₃

MW 252.92

InChIKey UNXRWKVEANCORM-GMMQCTOANA-I

Entry_Date 2023-09-01

Net_Charge -5

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 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.27

logP -0.6946

PSA 200.25

MR 36.0835

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.51362

PM7_Total_Energy_ev -3465.30728

PM7_Electronic_Energy_ev -13158.47544

PM7_Dipole_Debye 0.05912

PM7_Point_Group C2

PM7_HOMO_Energy_ev 9.004

PM7_LUMO_Energy_ev 15.303

PM7_COSMO_Area_square_ang 205.7

PM7_COSMO_Volue_cubic_ang 202.03

PM7_Electron_Affinity_ev -15.303

PM7_Ionization_Energy_ev -9.004

PM7_Energy_Gap_ev 6.299

PM7_Global_Hardness_ev 3.1495

PM7_Global_Softness_ev 0.3175107159866645

PM7_Chemical_Potential_ev 12.1535

PM7_Electronigativity_ev -12.1535

PM7_Back_Donation_Energy_ev -0.787375

PM7_Electrophilicity_ev 23.44936692332116

OPENEYE_Name [oxido(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-5/fO10P3/q-5

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:1,2,6,3,4,7,5,8,9,10,11,12,13/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/gE:(2,3)/F:m/E:m/rA:13nO-O-O-O-O-OOOOOPPP/rB:;;;;;;;;;s1s2d6s9;s3s4d7s10;s5d8s9s10;/rC:;1,1,0;6,0,0;5,-1,0;3,-1,0;1,-1,0;5,1,0;3,1,0;2,0,0;4,0,0;1,0,0;5,0,0;3,0,0;

Duplicates DB11493_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11493_m2.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11493_m2.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11493_m2.sdf

Formula	O₁₀P₃
MW	252.92
InChIKey	UNXRWKVEANCORM-GMMQCTOANA-I
Entry_Date	2023-09-01
Net_Charge	-5
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	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.27
logP	-0.6946
PSA	200.25
MR	36.0835
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.51362
PM7_Total_Energy_ev	-3465.30728
PM7_Electronic_Energy_ev	-13158.47544
PM7_Dipole_Debye	0.05912
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	9.004
PM7_LUMO_Energy_ev	15.303
PM7_COSMO_Area_square_ang	205.7
PM7_COSMO_Volue_cubic_ang	202.03
PM7_Electron_Affinity_ev	-15.303
PM7_Ionization_Energy_ev	-9.004
PM7_Energy_Gap_ev	6.299
PM7_Global_Hardness_ev	3.1495
PM7_Global_Softness_ev	0.3175107159866645
PM7_Chemical_Potential_ev	12.1535
PM7_Electronigativity_ev	-12.1535
PM7_Back_Donation_Energy_ev	-0.787375
PM7_Electrophilicity_ev	23.44936692332116
OPENEYE_Name	[oxido(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-5/fO10P3/q-5
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:1,2,6,3,4,7,5,8,9,10,11,12,13/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/gE:(2,3)/F:m/E:m/rA:13nO-O-O-O-O-OOOOOPPP/rB:;;;;;;;;;s1s2d6s9;s3s4d7s10;s5d8s9s10;/rC:;1,1,0;6,0,0;5,-1,0;3,-1,0;1,-1,0;5,1,0;3,1,0;2,0,0;4,0,0;1,0,0;5,0,0;3,0,0;
Duplicates	DB11493_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11493_m2.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11493_m2.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11493_m2.sdf