CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03896 (4191)

Formula H₅O₁₀P₃

MW 257.95

InChIKey UNXRWKVEANCORM-NJRRFGNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.92

logP -0.6946

PSA 200.25

MR 36.0835

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -609.68007

PM7_Total_Energy_ev -3555.53467

PM7_Electronic_Energy_ev -15210.20006

PM7_Dipole_Debye 2.49361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -2.089

PM7_COSMO_Area_square_ang 203.04

PM7_COSMO_Volue_cubic_ang 209.17

PM7_Electron_Affinity_ev 2.089

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 7.342

PM7_Global_Hardness_ev 3.671

PM7_Global_Softness_ev 0.27240533914464726

PM7_Chemical_Potential_ev -5.76

PM7_Electronigativity_ev 5.76

PM7_Back_Donation_Energy_ev -0.91775

PM7_Electrophilicity_ev 4.518877690002724

OPENEYE_Name diphosphono 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)/f/h1-2,4-5,7H

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:1,4,5,2,6,7,3,8,9,10,11,12,13/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/gE:(2,3)/F:4,5,1,6,7,2,8,3,9,10,11,12,13/E:(1,2,4,5)(3,6)(9,10)(11,12)/rA:18nOOOOOOOOOOPPPHHHHH/rB:;;;;;;;;;d1s4s5s9;d2s6s7s10;d3s8s9s10;s4;s5;s6;s7;s8;/rC:;3,-3,0;3,1,0;1,1,0;1,-1,0;2,-2,0;4,-2,0;4,0,0;2,0,0;3,-1,0;1,0,0;3,-2,0;3,0,0;.567,1.25,0;.567,-1.25,0;1.75,-2.433,0;4.25,-1.567,0;4.25,.433,0;

Duplicates DB03896

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03896.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03896.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03896.sdf

Formula	H₅O₁₀P₃
MW	257.95
InChIKey	UNXRWKVEANCORM-NJRRFGNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.92
logP	-0.6946
PSA	200.25
MR	36.0835
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-609.68007
PM7_Total_Energy_ev	-3555.53467
PM7_Electronic_Energy_ev	-15210.20006
PM7_Dipole_Debye	2.49361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-2.089
PM7_COSMO_Area_square_ang	203.04
PM7_COSMO_Volue_cubic_ang	209.17
PM7_Electron_Affinity_ev	2.089
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	7.342
PM7_Global_Hardness_ev	3.671
PM7_Global_Softness_ev	0.27240533914464726
PM7_Chemical_Potential_ev	-5.76
PM7_Electronigativity_ev	5.76
PM7_Back_Donation_Energy_ev	-0.91775
PM7_Electrophilicity_ev	4.518877690002724
OPENEYE_Name	diphosphono 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)/f/h1-2,4-5,7H
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:1,4,5,2,6,7,3,8,9,10,11,12,13/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/gE:(2,3)/F:4,5,1,6,7,2,8,3,9,10,11,12,13/E:(1,2,4,5)(3,6)(9,10)(11,12)/rA:18nOOOOOOOOOOPPPHHHHH/rB:;;;;;;;;;d1s4s5s9;d2s6s7s10;d3s8s9s10;s4;s5;s6;s7;s8;/rC:;3,-3,0;3,1,0;1,1,0;1,-1,0;2,-2,0;4,-2,0;4,0,0;2,0,0;3,-1,0;1,0,0;3,-2,0;3,0,0;.567,1.25,0;.567,-1.25,0;1.75,-2.433,0;4.25,-1.567,0;4.25,.433,0;
Duplicates	DB03896
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03896.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03896.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03896.sdf