CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112148 (13291)

Formula C₂₀H₂₁F₃O₂

MW 350.38

InChIKey LRVOZKXSFOOZRP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.04

logP 5.8143

PSA 26.3

MR 92.41

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.09691

PM7_Total_Energy_ev -4727.87295

PM7_Electronic_Energy_ev -29617.18864

PM7_Dipole_Debye 1.37206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 392.5

PM7_COSMO_Volue_cubic_ang 418.69

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 2.8968015245799625

OPENEYE_Name 1,1,1-trifluoro-8-(4-phenylphenoxy)octan-2-one

SMILES c1ccc(cc1)c2ccc(cc2)OCCCCCCC(=O)C(F)(F)F

Canonical_SMILES O=C(C(F)(F)F)CCCCCCOc1ccc(cc1)c1ccccc1

InChI 1/C20H21F3O2/c21-20(22,23)19(24)10-6-1-2-7-15-25-18-13-11-17(12-14-18)16-8-4-3-5-9-16/h3-5,8-9,11-14H,1-2,6-7,10,15H2

InChI_3D 1S/C20H21F3O2/c21-20(22,23)19(24)10-6-1-2-7-15-25-18-13-11-17(12-14-18)16-8-4-3-5-9-16/h3-5,8-9,11-14H,1-2,6-7,10,15H2

AuxInfo 1/0/N:16,17,1,2,3,15,18,4,5,14,6,7,8,9,19,10,11,12,13,20,23,24,25,21,22/E:(4,5)(8,9)(11,12)(13,14)(21,22,23)/rA:46nCCCCCCCCCCCCCCCCCCCCOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;s14;s15;s16;s17;s18;s13;d13;s12s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-6.0622,9.5208,0;-5.1962,9.0208,0;-4.3301,8.5208,0;-3.4641,8.0208,0;-2.5981,7.5208,0;-1.7321,7.0208,0;-.866,6.5208,0;-6.9282,9.0208,0;-6.0622,10.5208,0;0,6.0208,0;-6.4282,8.1548,0;-7.4282,9.8868,0;-7.7942,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-4.9462,9.4538,0;-5.4462,8.5878,0;-4.0801,8.9538,0;-4.5801,8.0878,0;-3.2141,8.4538,0;-3.7141,7.5878,0;-2.3481,7.9538,0;-2.8481,7.0878,0;-1.4821,7.4538,0;-1.9821,6.5878,0;-.616,6.9538,0;-1.116,6.0878,0;

Duplicates CHEMBL112148

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112148.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112148.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112148.sdf

Formula	C₂₀H₂₁F₃O₂
MW	350.38
InChIKey	LRVOZKXSFOOZRP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.04
logP	5.8143
PSA	26.3
MR	92.41
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.09691
PM7_Total_Energy_ev	-4727.87295
PM7_Electronic_Energy_ev	-29617.18864
PM7_Dipole_Debye	1.37206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	392.5
PM7_COSMO_Volue_cubic_ang	418.69
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	2.8968015245799625
OPENEYE_Name	1,1,1-trifluoro-8-(4-phenylphenoxy)octan-2-one
SMILES	c1ccc(cc1)c2ccc(cc2)OCCCCCCC(=O)C(F)(F)F
Canonical_SMILES	O=C(C(F)(F)F)CCCCCCOc1ccc(cc1)c1ccccc1
InChI	1/C20H21F3O2/c21-20(22,23)19(24)10-6-1-2-7-15-25-18-13-11-17(12-14-18)16-8-4-3-5-9-16/h3-5,8-9,11-14H,1-2,6-7,10,15H2
InChI_3D	1S/C20H21F3O2/c21-20(22,23)19(24)10-6-1-2-7-15-25-18-13-11-17(12-14-18)16-8-4-3-5-9-16/h3-5,8-9,11-14H,1-2,6-7,10,15H2
AuxInfo	1/0/N:16,17,1,2,3,15,18,4,5,14,6,7,8,9,19,10,11,12,13,20,23,24,25,21,22/E:(4,5)(8,9)(11,12)(13,14)(21,22,23)/rA:46nCCCCCCCCCCCCCCCCCCCCOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;s14;s15;s16;s17;s18;s13;d13;s12s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-6.0622,9.5208,0;-5.1962,9.0208,0;-4.3301,8.5208,0;-3.4641,8.0208,0;-2.5981,7.5208,0;-1.7321,7.0208,0;-.866,6.5208,0;-6.9282,9.0208,0;-6.0622,10.5208,0;0,6.0208,0;-6.4282,8.1548,0;-7.4282,9.8868,0;-7.7942,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-4.9462,9.4538,0;-5.4462,8.5878,0;-4.0801,8.9538,0;-4.5801,8.0878,0;-3.2141,8.4538,0;-3.7141,7.5878,0;-2.3481,7.9538,0;-2.8481,7.0878,0;-1.4821,7.4538,0;-1.9821,6.5878,0;-.616,6.9538,0;-1.116,6.0878,0;
Duplicates	CHEMBL112148
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112148.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112148.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112148.sdf