CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109381_m2 (10071)

Formula C₁₃H₉F₂O₄P

MW 298.19

InChIKey IALNAHRNGWMSLW-RXFOGHOVNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 3.5122

PSA 76.57

MR 68.9011

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.58895

PM7_Total_Energy_ev -4009.4643

PM7_Electronic_Energy_ev -23189.37231

PM7_Dipole_Debye 24.67485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.05

PM7_LUMO_Energy_ev 4.383

PM7_COSMO_Area_square_ang 278.37

PM7_COSMO_Volue_cubic_ang 306.48

PM7_Electron_Affinity_ev -4.383

PM7_Ionization_Energy_ev 0.05

PM7_Energy_Gap_ev 4.433

PM7_Global_Hardness_ev 2.2165

PM7_Global_Softness_ev 0.45116174148432214

PM7_Chemical_Potential_ev 2.1665

PM7_Electronigativity_ev -2.1665

PM7_Back_Donation_Energy_ev -0.554125

PM7_Electrophilicity_ev 1.0588139521768554

OPENEYE_Name [difluoro-(3-phenylphenyl)methyl] phosphate

SMILES c1ccc(cc1)c2cccc(c2)C(OP(=O)([O-])[O-])(F)F

Canonical_SMILES OP(=O)(OC(c1cccc(c1)c1ccccc1)(F)F)O

InChI 1/C13H11F2O4P/c14-13(15,19-20(16,17)18)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H2,16,17,18)/p-2/fC13H9F2O4P/q-2

InChI_3D 1S/C13H11F2O4P/c14-13(15,19-20(16,17)18)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H2,16,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,18,19,14,15,16,17,20/E:(2,3)(5,6)(14,15)(16,17,18)/F:m/E:m/rA:29nCCCCCCCCCCCCCO-O-OOFFPHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;s12;;;;s13;s13;s13;s14s15d16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;1.7396,5.0207,0;4.3355,6.5244,0;3.9714,5.1579,0;2.9689,6.8885,0;2.6049,5.5219,0;1.2383,5.886,0;2.2408,4.1554,0;3.4702,6.0232,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;

Duplicates CHEMBL109381_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109381_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109381_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109381_m2.sdf

Formula	C₁₃H₉F₂O₄P
MW	298.19
InChIKey	IALNAHRNGWMSLW-RXFOGHOVNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	3.5122
PSA	76.57
MR	68.9011
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.58895
PM7_Total_Energy_ev	-4009.4643
PM7_Electronic_Energy_ev	-23189.37231
PM7_Dipole_Debye	24.67485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.05
PM7_LUMO_Energy_ev	4.383
PM7_COSMO_Area_square_ang	278.37
PM7_COSMO_Volue_cubic_ang	306.48
PM7_Electron_Affinity_ev	-4.383
PM7_Ionization_Energy_ev	0.05
PM7_Energy_Gap_ev	4.433
PM7_Global_Hardness_ev	2.2165
PM7_Global_Softness_ev	0.45116174148432214
PM7_Chemical_Potential_ev	2.1665
PM7_Electronigativity_ev	-2.1665
PM7_Back_Donation_Energy_ev	-0.554125
PM7_Electrophilicity_ev	1.0588139521768554
OPENEYE_Name	[difluoro-(3-phenylphenyl)methyl] phosphate
SMILES	c1ccc(cc1)c2cccc(c2)C(OP(=O)([O-])[O-])(F)F
Canonical_SMILES	OP(=O)(OC(c1cccc(c1)c1ccccc1)(F)F)O
InChI	1/C13H11F2O4P/c14-13(15,19-20(16,17)18)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H2,16,17,18)/p-2/fC13H9F2O4P/q-2
InChI_3D	1S/C13H11F2O4P/c14-13(15,19-20(16,17)18)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H2,16,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,18,19,14,15,16,17,20/E:(2,3)(5,6)(14,15)(16,17,18)/F:m/E:m/rA:29nCCCCCCCCCCCCCO-O-OOFFPHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;s12;;;;s13;s13;s13;s14s15d16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;1.7396,5.0207,0;4.3355,6.5244,0;3.9714,5.1579,0;2.9689,6.8885,0;2.6049,5.5219,0;1.2383,5.886,0;2.2408,4.1554,0;3.4702,6.0232,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;
Duplicates	CHEMBL109381_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109381_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109381_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109381_m2.sdf