CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01798 (2024)

Formula C₂H₈O₇P₂

MW 206.03

InChIKey OJDJHGIXNZPZFD-TUOASZPBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 0.2326

PSA 132.91

MR 34.7104

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -425.38542

PM7_Total_Energy_ev -2777.39258

PM7_Electronic_Energy_ev -11789.50454

PM7_Dipole_Debye 2.30333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.693

PM7_LUMO_Energy_ev -1.6

PM7_COSMO_Area_square_ang 190.16

PM7_COSMO_Volue_cubic_ang 192.01

PM7_Electron_Affinity_ev 1.6

PM7_Ionization_Energy_ev 9.693

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -5.6465

PM7_Electronigativity_ev 5.6465

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 3.9395727480538736

OPENEYE_Name ethyl phosphono hydrogen phosphate

SMILES CCOP(=O)(O)OP(=O)(O)O

Canonical_SMILES CCO[P@](=O)(OP(=O)(O)O)O

InChI 1/C2H8O7P2/c1-2-8-11(6,7)9-10(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)/f/h3-4,6H

InChI_3D 1S/C2H8O7P2/c1-2-8-11(6,7)9-10(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,9,10,11/E:(3,4,5)(6,7)/F:1,2,5,6,3,7,4,8,9,10,11/E:(3,4)/rA:19cCCOOOOOOOPPHHHHHHHH/rB:s1;;;;;;s2;;d3s5s6s9;d4s7s8s9;s1;s1;s1;s2;s2;s5;s6;s7;/rC:;0,1,0;3,3,0;-1,3,0;2,2,0;2,4,0;0,4,0;0,2,0;1,3,0;2,3,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;2.433,1.75,0;1.567,4.25,0;-.433,4.25,0;

Duplicates DB01798

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01798.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01798.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01798.sdf

Formula	C₂H₈O₇P₂
MW	206.03
InChIKey	OJDJHGIXNZPZFD-TUOASZPBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	0.2326
PSA	132.91
MR	34.7104
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-425.38542
PM7_Total_Energy_ev	-2777.39258
PM7_Electronic_Energy_ev	-11789.50454
PM7_Dipole_Debye	2.30333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.693
PM7_LUMO_Energy_ev	-1.6
PM7_COSMO_Area_square_ang	190.16
PM7_COSMO_Volue_cubic_ang	192.01
PM7_Electron_Affinity_ev	1.6
PM7_Ionization_Energy_ev	9.693
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-5.6465
PM7_Electronigativity_ev	5.6465
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	3.9395727480538736
OPENEYE_Name	ethyl phosphono hydrogen phosphate
SMILES	CCOP(=O)(O)OP(=O)(O)O
Canonical_SMILES	CCO[P@](=O)(OP(=O)(O)O)O
InChI	1/C2H8O7P2/c1-2-8-11(6,7)9-10(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)/f/h3-4,6H
InChI_3D	1S/C2H8O7P2/c1-2-8-11(6,7)9-10(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,9,10,11/E:(3,4,5)(6,7)/F:1,2,5,6,3,7,4,8,9,10,11/E:(3,4)/rA:19cCCOOOOOOOPPHHHHHHHH/rB:s1;;;;;;s2;;d3s5s6s9;d4s7s8s9;s1;s1;s1;s2;s2;s5;s6;s7;/rC:;0,1,0;3,3,0;-1,3,0;2,2,0;2,4,0;0,4,0;0,2,0;1,3,0;2,3,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;2.433,1.75,0;1.567,4.25,0;-.433,4.25,0;
Duplicates	DB01798
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01798.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01798.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01798.sdf