CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104070 (4204)

Formula C₈H₈F₃O₃P

MW 240.12

InChIKey TVXYXFHWFHNWTJ-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.3831

PSA 67.34

MR 47.3971

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.23028

PM7_Total_Energy_ev -3552.376

PM7_Electronic_Energy_ev -16676.73732

PM7_Dipole_Debye 4.78853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 230.08

PM7_COSMO_Volue_cubic_ang 242.68

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 9.085

PM7_Global_Hardness_ev 4.5425

PM7_Global_Softness_ev 0.2201430930104568

PM7_Chemical_Potential_ev -5.3085

PM7_Electronigativity_ev 5.3085

PM7_Back_Donation_Energy_ev -1.135625

PM7_Electrophilicity_ev 3.1018351403412217

OPENEYE_Name [3-(trifluoromethyl)phenyl]methylphosphonic acid

SMILES c1cc(cc(c1)C(F)(F)F)CP(=O)(O)O

Canonical_SMILES OP(=O)(Cc1cccc(c1)C(F)(F)F)O

InChI 1/C8H8F3O3P/c9-8(10,11)7-3-1-2-6(4-7)5-15(12,13)14/h1-4H,5H2,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C8H8F3O3P/c9-8(10,11)7-3-1-2-6(4-7)5-15(12,13)14/h1-4H,5H2,(H2,12,13,14)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,12,13,14,9,10,11,15/E:(9,10,11)(12,13,14)/F:1,2,3,4,7,5,6,8,12,13,14,10,11,9,15/E:(9,10,11)(12,13)/rA:23nCCCCCCCCOOOFFFPHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;;;;s8;s8;s8;s7d9s10s11;s1;s2;s3;s4;s7;s7;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;3.0994,.3603,0;2.0968,-1.3703,0;3.4634,-1.0063,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3462,-1.8037,0;3.8968,-.7569,0;

Duplicates CHEMBL104070

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104070.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104070.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104070.sdf

Formula	C₈H₈F₃O₃P
MW	240.12
InChIKey	TVXYXFHWFHNWTJ-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.3831
PSA	67.34
MR	47.3971
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.23028
PM7_Total_Energy_ev	-3552.376
PM7_Electronic_Energy_ev	-16676.73732
PM7_Dipole_Debye	4.78853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	230.08
PM7_COSMO_Volue_cubic_ang	242.68
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	9.085
PM7_Global_Hardness_ev	4.5425
PM7_Global_Softness_ev	0.2201430930104568
PM7_Chemical_Potential_ev	-5.3085
PM7_Electronigativity_ev	5.3085
PM7_Back_Donation_Energy_ev	-1.135625
PM7_Electrophilicity_ev	3.1018351403412217
OPENEYE_Name	[3-(trifluoromethyl)phenyl]methylphosphonic acid
SMILES	c1cc(cc(c1)C(F)(F)F)CP(=O)(O)O
Canonical_SMILES	OP(=O)(Cc1cccc(c1)C(F)(F)F)O
InChI	1/C8H8F3O3P/c9-8(10,11)7-3-1-2-6(4-7)5-15(12,13)14/h1-4H,5H2,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C8H8F3O3P/c9-8(10,11)7-3-1-2-6(4-7)5-15(12,13)14/h1-4H,5H2,(H2,12,13,14)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,12,13,14,9,10,11,15/E:(9,10,11)(12,13,14)/F:1,2,3,4,7,5,6,8,12,13,14,10,11,9,15/E:(9,10,11)(12,13)/rA:23nCCCCCCCCOOOFFFPHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;;;;s8;s8;s8;s7d9s10s11;s1;s2;s3;s4;s7;s7;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;3.0994,.3603,0;2.0968,-1.3703,0;3.4634,-1.0063,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3462,-1.8037,0;3.8968,-.7569,0;
Duplicates	CHEMBL104070
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104070.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104070.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104070.sdf