CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109567 (10290)

Formula C₁₆H₁₂F₆O₂

MW 350.27

InChIKey JECBNLGNXJDVJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 5.0898

PSA 40.46

MR 74.744

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.01902

PM7_Total_Energy_ev -5513.02084

PM7_Electronic_Energy_ev -35421.41606

PM7_Dipole_Debye 0.00436

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -9.499

PM7_LUMO_Energy_ev -0.347

PM7_COSMO_Area_square_ang 300.34

PM7_COSMO_Volue_cubic_ang 359.66

PM7_Electron_Affinity_ev 0.347

PM7_Ionization_Energy_ev 9.499

PM7_Energy_Gap_ev 9.152

PM7_Global_Hardness_ev 4.576

PM7_Global_Softness_ev 0.21853146853146854

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -1.144

PM7_Electrophilicity_ev 2.6481565777972027

OPENEYE_Name 4-[(1~{R},2~{S})-3,3,3-trifluoro-2-(4-hydroxyphenyl)-1-(trifluoromethyl)propyl]phenol

SMILES c1cc(ccc1C(C(c2ccc(cc2)O)C(F)(F)F)C(F)(F)F)O

Canonical_SMILES FC([C@H]([C@H](C(F)(F)F)c1ccc(cc1)O)c1ccc(cc1)O)(F)F

InChI 1/C16H12F6O2/c17-15(18,19)13(9-1-5-11(23)6-2-9)14(16(20,21)22)10-3-7-12(24)8-4-10/h1-8,13-14,23-24H

InChI_3D 1S/C16H12F6O2/c17-15(18,19)13(9-1-5-11(23)6-2-9)14(16(20,21)22)10-3-7-12(24)8-4-10/h1-8,13-14,23-24H/t13-,14+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,21,22,23,24,17,18/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20,21,22)(23,24)/rA:36cCCCCCCCCCCCCCCCCOOFFFFFFHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10s13;s13;s14;s11;s12;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;1.8675,-3.9975,0;.1325,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;1.8675,-5.0027,0;.1325,-5.0027,0;;1,-3.5,0;0,2.0104,0;1,-5.5104,0;0,-1.75,0;1,-1.75,0;-1,-1.75,0;2,-1.75,0;0,3.0104,0;1,-6.5104,0;-1,-2.75,0;-1,-.75,0;-2,-1.75,0;2,-.75,0;2,-2.75,0;3,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;2.3001,-3.7469,0;-.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3012,-5.2514,0;-.3012,-5.2514,0;0,-2.25,0;1,-1.25,0;-.433,3.2604,0;1.433,-6.7604,0;

Duplicates CHEMBL109567

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109567.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109567.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109567.sdf

Formula	C₁₆H₁₂F₆O₂
MW	350.27
InChIKey	JECBNLGNXJDVJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	5.0898
PSA	40.46
MR	74.744
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.01902
PM7_Total_Energy_ev	-5513.02084
PM7_Electronic_Energy_ev	-35421.41606
PM7_Dipole_Debye	0.00436
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-9.499
PM7_LUMO_Energy_ev	-0.347
PM7_COSMO_Area_square_ang	300.34
PM7_COSMO_Volue_cubic_ang	359.66
PM7_Electron_Affinity_ev	0.347
PM7_Ionization_Energy_ev	9.499
PM7_Energy_Gap_ev	9.152
PM7_Global_Hardness_ev	4.576
PM7_Global_Softness_ev	0.21853146853146854
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-1.144
PM7_Electrophilicity_ev	2.6481565777972027
OPENEYE_Name	4-[(1~{R},2~{S})-3,3,3-trifluoro-2-(4-hydroxyphenyl)-1-(trifluoromethyl)propyl]phenol
SMILES	c1cc(ccc1C(C(c2ccc(cc2)O)C(F)(F)F)C(F)(F)F)O
Canonical_SMILES	FC([C@H]([C@H](C(F)(F)F)c1ccc(cc1)O)c1ccc(cc1)O)(F)F
InChI	1/C16H12F6O2/c17-15(18,19)13(9-1-5-11(23)6-2-9)14(16(20,21)22)10-3-7-12(24)8-4-10/h1-8,13-14,23-24H
InChI_3D	1S/C16H12F6O2/c17-15(18,19)13(9-1-5-11(23)6-2-9)14(16(20,21)22)10-3-7-12(24)8-4-10/h1-8,13-14,23-24H/t13-,14+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,21,22,23,24,17,18/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20,21,22)(23,24)/rA:36cCCCCCCCCCCCCCCCCOOFFFFFFHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10s13;s13;s14;s11;s12;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;1.8675,-3.9975,0;.1325,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;1.8675,-5.0027,0;.1325,-5.0027,0;;1,-3.5,0;0,2.0104,0;1,-5.5104,0;0,-1.75,0;1,-1.75,0;-1,-1.75,0;2,-1.75,0;0,3.0104,0;1,-6.5104,0;-1,-2.75,0;-1,-.75,0;-2,-1.75,0;2,-.75,0;2,-2.75,0;3,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;2.3001,-3.7469,0;-.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3012,-5.2514,0;-.3012,-5.2514,0;0,-2.25,0;1,-1.25,0;-.433,3.2604,0;1.433,-6.7604,0;
Duplicates	CHEMBL109567
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109567.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109567.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109567.sdf