CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03174 (3447)

Formula C₂H₅O₄P

MW 124.03

InChIKey YEMKIGUKNDOZEG-NUMVZRSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

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 -0.82

logP -0.637

PSA 84.41

MR 22.9151

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.90053

PM7_Total_Energy_ev -1672.00664

PM7_Electronic_Energy_ev -5519.6293

PM7_Dipole_Debye 5.45076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.966

PM7_LUMO_Energy_ev 0.399

PM7_COSMO_Area_square_ang 134.02

PM7_COSMO_Volue_cubic_ang 124.81

PM7_Electron_Affinity_ev -0.399

PM7_Ionization_Energy_ev 9.966

PM7_Energy_Gap_ev 10.365

PM7_Global_Hardness_ev 5.1825

PM7_Global_Softness_ev 0.1929570670525808

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -1.295625

PM7_Electrophilicity_ev 2.207609479015919

OPENEYE_Name 2-oxoethylphosphonic acid

SMILES C(=O)CP(=O)(O)O

Canonical_SMILES O=CCP(=O)(O)O

InChI 1/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/f/h4-5H

InChI_3D 1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(4,5,6)/F:1,2,3,5,6,4,7/E:(4,5)/rA:12nCCOOOOPHHHHH/rB:s1;d1;;;;s2d4s5s6;s1;s2;s2;s5;s6;/rC:;-.5,-.866,0;1,0,0;-.134,-2.2321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-2.299,-1.4821,0;-1.25,-3.0311,0;

Duplicates DB03174

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03174.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03174.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03174.sdf

Formula	C₂H₅O₄P
MW	124.03
InChIKey	YEMKIGUKNDOZEG-NUMVZRSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
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	-0.82
logP	-0.637
PSA	84.41
MR	22.9151
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.90053
PM7_Total_Energy_ev	-1672.00664
PM7_Electronic_Energy_ev	-5519.6293
PM7_Dipole_Debye	5.45076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.966
PM7_LUMO_Energy_ev	0.399
PM7_COSMO_Area_square_ang	134.02
PM7_COSMO_Volue_cubic_ang	124.81
PM7_Electron_Affinity_ev	-0.399
PM7_Ionization_Energy_ev	9.966
PM7_Energy_Gap_ev	10.365
PM7_Global_Hardness_ev	5.1825
PM7_Global_Softness_ev	0.1929570670525808
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-1.295625
PM7_Electrophilicity_ev	2.207609479015919
OPENEYE_Name	2-oxoethylphosphonic acid
SMILES	C(=O)CP(=O)(O)O
Canonical_SMILES	O=CCP(=O)(O)O
InChI	1/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/f/h4-5H
InChI_3D	1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(4,5,6)/F:1,2,3,5,6,4,7/E:(4,5)/rA:12nCCOOOOPHHHHH/rB:s1;d1;;;;s2d4s5s6;s1;s2;s2;s5;s6;/rC:;-.5,-.866,0;1,0,0;-.134,-2.2321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-2.299,-1.4821,0;-1.25,-3.0311,0;
Duplicates	DB03174
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03174.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03174.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03174.sdf