CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106132_s0 (6437)

Formula C₁₄H₁₂F₃O₃P

MW 316.22

InChIKey OCBYAVPAQOOKIU-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 3.77

logP 3.9725

PSA 67.34

MR 71.8841

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.45993

PM7_Total_Energy_ev -4342.39928

PM7_Electronic_Energy_ev -26920.90763

PM7_Dipole_Debye 1.73139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.698

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 286.13

PM7_COSMO_Volue_cubic_ang 332.37

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 9.698

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -5.2135

PM7_Electronigativity_ev 5.2135

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 3.0305030939904114

OPENEYE_Name [(~{R})-phenyl-[2-(trifluoromethyl)phenyl]methyl]phosphonic acid

SMILES c1ccc(cc1)C(c2ccccc2C(F)(F)F)P(=O)(O)O

Canonical_SMILES OP(=O)([C@@H](c1ccccc1C(F)(F)F)c1ccccc1)O

InChI 1/C14H12F3O3P/c15-14(16,17)12-9-5-4-8-11(12)13(21(18,19)20)10-6-2-1-3-7-10/h1-9,13H,(H2,18,19,20)/f/h18-19H

InChI_3D 1S/C14H12F3O3P/c15-14(16,17)12-9-5-4-8-11(12)13(21(18,19)20)10-6-2-1-3-7-10/h1-9,13H,(H2,18,19,20)/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,20,15,16,17,21/E:(2,3)(6,7)(15,16,17)(18,19,20)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,20,16,17,15,21/E:(2,3)(6,7)(15,16,17)(18,19)/rA:33cCCCCCCCCCCCCCCOOOFFFPHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10s11;s12;;;;s14;s14;s14;s13d15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,7.0105,0;-.0089,7.5155,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,6.0104,0;.8631,7.0155,0;0,2.0104,0;0,5.5104,0;.872,6.0104,0;0,3.7604,0;1.7395,5.513,0;-1,2.7604,0;-1,4.7604,0;-2,3.7604,0;2.2369,6.3805,0;1.242,4.6455,0;2.607,5.0155,0;-1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,7.2592,0;-.0111,8.0155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,5.7598,0;1.2946,7.2681,0;.5,3.7604,0;-1.433,5.0104,0;-2.25,3.3274,0;

Duplicates CHEMBL106132_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106132_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106132_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106132_s0.sdf

Formula	C₁₄H₁₂F₃O₃P
MW	316.22
InChIKey	OCBYAVPAQOOKIU-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	3.77
logP	3.9725
PSA	67.34
MR	71.8841
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.45993
PM7_Total_Energy_ev	-4342.39928
PM7_Electronic_Energy_ev	-26920.90763
PM7_Dipole_Debye	1.73139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.698
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	286.13
PM7_COSMO_Volue_cubic_ang	332.37
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	9.698
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-5.2135
PM7_Electronigativity_ev	5.2135
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	3.0305030939904114
OPENEYE_Name	[(~{R})-phenyl-[2-(trifluoromethyl)phenyl]methyl]phosphonic acid
SMILES	c1ccc(cc1)C(c2ccccc2C(F)(F)F)P(=O)(O)O
Canonical_SMILES	OP(=O)([C@@H](c1ccccc1C(F)(F)F)c1ccccc1)O
InChI	1/C14H12F3O3P/c15-14(16,17)12-9-5-4-8-11(12)13(21(18,19)20)10-6-2-1-3-7-10/h1-9,13H,(H2,18,19,20)/f/h18-19H
InChI_3D	1S/C14H12F3O3P/c15-14(16,17)12-9-5-4-8-11(12)13(21(18,19)20)10-6-2-1-3-7-10/h1-9,13H,(H2,18,19,20)/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,20,15,16,17,21/E:(2,3)(6,7)(15,16,17)(18,19,20)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,20,16,17,15,21/E:(2,3)(6,7)(15,16,17)(18,19)/rA:33cCCCCCCCCCCCCCCOOOFFFPHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10s11;s12;;;;s14;s14;s14;s13d15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,7.0105,0;-.0089,7.5155,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,6.0104,0;.8631,7.0155,0;0,2.0104,0;0,5.5104,0;.872,6.0104,0;0,3.7604,0;1.7395,5.513,0;-1,2.7604,0;-1,4.7604,0;-2,3.7604,0;2.2369,6.3805,0;1.242,4.6455,0;2.607,5.0155,0;-1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,7.2592,0;-.0111,8.0155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,5.7598,0;1.2946,7.2681,0;.5,3.7604,0;-1.433,5.0104,0;-2.25,3.3274,0;
Duplicates	CHEMBL106132_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106132_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106132_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106132_s0.sdf