CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02831 (3102)

Formula H₂O₄P

MW 96.99

InChIKey NBIIXXVUZAFLBC-KSKJXSRCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 8

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.18

logP -0.9286

PSA 87.57

MR 14.2629

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.71516

PM7_Total_Energy_ev -1389.04649

PM7_Electronic_Energy_ev -3514.54459

PM7_Dipole_Debye 2.32226

PM7_Point_Group C2

PM7_HOMO_Energy_ev -4.76

PM7_LUMO_Energy_ev 5.882

PM7_COSMO_Area_square_ang 99.18

PM7_COSMO_Volue_cubic_ang 82.32

PM7_Electron_Affinity_ev -5.882

PM7_Ionization_Energy_ev 4.76

PM7_Energy_Gap_ev 10.642

PM7_Global_Hardness_ev 5.321

PM7_Global_Softness_ev 0.18793459875963164

PM7_Chemical_Potential_ev 0.561

PM7_Electronigativity_ev -0.561

PM7_Back_Donation_Energy_ev -1.33025

PM7_Electrophilicity_ev 0.029573482428115017

OPENEYE_Name dihydrogen phosphate

SMILES [O-]P(=O)(O)O

Canonical_SMILES OP(=O)(O)O

InChI 1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1/fH2O4P/h1-2H/q-1

InChI_3D 1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2,3,4)/F:3,4,1,2,5/E:(1,2)(3,4)/rA:7nO-OOOPHH/rB:;;;s1d2s3s4;s3;s4;/rC:;2,0,0;1,1,0;1,-1,0;1,0,0;.567,1.25,0;1.433,-1.25,0;

Duplicates DB02831;DB09413_m2;DB09449_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02831.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02831.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02831.sdf

Formula	H₂O₄P
MW	96.99
InChIKey	NBIIXXVUZAFLBC-KSKJXSRCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	8
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.18
logP	-0.9286
PSA	87.57
MR	14.2629
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.71516
PM7_Total_Energy_ev	-1389.04649
PM7_Electronic_Energy_ev	-3514.54459
PM7_Dipole_Debye	2.32226
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-4.76
PM7_LUMO_Energy_ev	5.882
PM7_COSMO_Area_square_ang	99.18
PM7_COSMO_Volue_cubic_ang	82.32
PM7_Electron_Affinity_ev	-5.882
PM7_Ionization_Energy_ev	4.76
PM7_Energy_Gap_ev	10.642
PM7_Global_Hardness_ev	5.321
PM7_Global_Softness_ev	0.18793459875963164
PM7_Chemical_Potential_ev	0.561
PM7_Electronigativity_ev	-0.561
PM7_Back_Donation_Energy_ev	-1.33025
PM7_Electrophilicity_ev	0.029573482428115017
OPENEYE_Name	dihydrogen phosphate
SMILES	[O-]P(=O)(O)O
Canonical_SMILES	OP(=O)(O)O
InChI	1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1/fH2O4P/h1-2H/q-1
InChI_3D	1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2,3,4)/F:3,4,1,2,5/E:(1,2)(3,4)/rA:7nO-OOOPHH/rB:;;;s1d2s3s4;s3;s4;/rC:;2,0,0;1,1,0;1,-1,0;1,0,0;.567,1.25,0;1.433,-1.25,0;
Duplicates	DB02831;DB09413_m2;DB09449_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02831.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02831.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02831.sdf