CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03822 (4112)

Formula C₂H₇O₄P

MW 126.05

InChIKey ZJXZSIYSNXKHEA-ICLDPWEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP 0.1156

PSA 76.57

MR 23.8001

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.56246

PM7_Total_Energy_ev -1700.11894

PM7_Electronic_Energy_ev -5934.74379

PM7_Dipole_Debye 2.2539

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.141

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 141.87

PM7_COSMO_Volue_cubic_ang 129.38

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 10.141

PM7_Energy_Gap_ev 9.907

PM7_Global_Hardness_ev 4.9535

PM7_Global_Softness_ev 0.2018774603815484

PM7_Chemical_Potential_ev -5.1875

PM7_Electronigativity_ev 5.1875

PM7_Back_Donation_Energy_ev -1.238375

PM7_Electrophilicity_ev 2.716277001110326

OPENEYE_Name ethyl dihydrogen phosphate

SMILES CCOP(=O)(O)O

Canonical_SMILES CCOP(=O)(O)O

InChI 1/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)/f/h3-4H

InChI_3D 1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(3,4,5)/F:1,2,4,5,3,6,7/E:(3,4)/rA:14nCCOOOOPHHHHHHH/rB:s1;;;;s2;d3s4s5s6;s1;s1;s1;s2;s2;s4;s5;/rC:;0,1,0;0,4,0;1,3,0;-1,3,0;0,2,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;1.25,3.433,0;-1.25,2.567,0;

Duplicates DB03822

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03822.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03822.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03822.sdf

Formula	C₂H₇O₄P
MW	126.05
InChIKey	ZJXZSIYSNXKHEA-ICLDPWEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	0.1156
PSA	76.57
MR	23.8001
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.56246
PM7_Total_Energy_ev	-1700.11894
PM7_Electronic_Energy_ev	-5934.74379
PM7_Dipole_Debye	2.2539
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.141
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	141.87
PM7_COSMO_Volue_cubic_ang	129.38
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	10.141
PM7_Energy_Gap_ev	9.907
PM7_Global_Hardness_ev	4.9535
PM7_Global_Softness_ev	0.2018774603815484
PM7_Chemical_Potential_ev	-5.1875
PM7_Electronigativity_ev	5.1875
PM7_Back_Donation_Energy_ev	-1.238375
PM7_Electrophilicity_ev	2.716277001110326
OPENEYE_Name	ethyl dihydrogen phosphate
SMILES	CCOP(=O)(O)O
Canonical_SMILES	CCOP(=O)(O)O
InChI	1/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)/f/h3-4H
InChI_3D	1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(3,4,5)/F:1,2,4,5,3,6,7/E:(3,4)/rA:14nCCOOOOPHHHHHHH/rB:s1;;;;s2;d3s4s5s6;s1;s1;s1;s2;s2;s4;s5;/rC:;0,1,0;0,4,0;1,3,0;-1,3,0;0,2,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;1.25,3.433,0;-1.25,2.567,0;
Duplicates	DB03822
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03822.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03822.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03822.sdf