CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27708 (7774)

Formula C₄H₁₁O₄P

MW 154.1

InChIKey UCQFCFPECQILOL-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 1.1598

PSA 65.57

MR 33.3373

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.54129

PM7_Total_Energy_ev -1999.54545

PM7_Electronic_Energy_ev -8598.49379

PM7_Dipole_Debye 2.94059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.879

PM7_LUMO_Energy_ev -0.177

PM7_COSMO_Area_square_ang 180.46

PM7_COSMO_Volue_cubic_ang 175.61

PM7_Electron_Affinity_ev 0.177

PM7_Ionization_Energy_ev 9.879

PM7_Energy_Gap_ev 9.702

PM7_Global_Hardness_ev 4.851

PM7_Global_Softness_ev 0.20614306328592044

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -1.21275

PM7_Electrophilicity_ev 2.6057291280148425

OPENEYE_Name diethyl hydrogen phosphate

SMILES CCOP(=O)(O)OCC

Canonical_SMILES CCOP(=O)(OCC)O

InChI 1/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)/f/h5H

InChI_3D 1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/F:1,2,3,4,6,5,7,8,9/E:(1,2)(3,4)(7,8)/rA:20nCCCCOOOOPHHHHHHHHHHH/rB:;s1;s2;;;s3;s4;d5s6s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;3,3,0;0,1,0;2,3,0;-1,3,0;0,4,0;0,2,0;1,3,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;3,3.5,0;3,2.5,0;3.5,3,0;-.5,1,0;.5,1,0;2,2.5,0;2,3.5,0;-.433,4.25,0;

Duplicates ChEBI27708

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27708.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27708.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27708.sdf

Formula	C₄H₁₁O₄P
MW	154.1
InChIKey	UCQFCFPECQILOL-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	1.1598
PSA	65.57
MR	33.3373
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.54129
PM7_Total_Energy_ev	-1999.54545
PM7_Electronic_Energy_ev	-8598.49379
PM7_Dipole_Debye	2.94059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.879
PM7_LUMO_Energy_ev	-0.177
PM7_COSMO_Area_square_ang	180.46
PM7_COSMO_Volue_cubic_ang	175.61
PM7_Electron_Affinity_ev	0.177
PM7_Ionization_Energy_ev	9.879
PM7_Energy_Gap_ev	9.702
PM7_Global_Hardness_ev	4.851
PM7_Global_Softness_ev	0.20614306328592044
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-1.21275
PM7_Electrophilicity_ev	2.6057291280148425
OPENEYE_Name	diethyl hydrogen phosphate
SMILES	CCOP(=O)(O)OCC
Canonical_SMILES	CCOP(=O)(OCC)O
InChI	1/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)/f/h5H
InChI_3D	1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/F:1,2,3,4,6,5,7,8,9/E:(1,2)(3,4)(7,8)/rA:20nCCCCOOOOPHHHHHHHHHHH/rB:;s1;s2;;;s3;s4;d5s6s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;3,3,0;0,1,0;2,3,0;-1,3,0;0,4,0;0,2,0;1,3,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;3,3.5,0;3,2.5,0;3.5,3,0;-.5,1,0;.5,1,0;2,2.5,0;2,3.5,0;-.433,4.25,0;
Duplicates	ChEBI27708
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27708.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27708.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27708.sdf