CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106455 (6802)

Formula C₁₉H₁₅F₃O₂

MW 332.33

InChIKey KUKPDAAQBPKFTB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

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 4.82

logP 5.5536

PSA 40.46

MR 88.364

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.6921

PM7_Total_Energy_ev -4524.35937

PM7_Electronic_Energy_ev -29919.11182

PM7_Dipole_Debye 2.9008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 326.73

PM7_COSMO_Volue_cubic_ang 375.42

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -4.855

PM7_Electronigativity_ev 4.855

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 3.061967394128345

OPENEYE_Name 5,7-dimethyl-6-[3-(trifluoromethyl)phenyl]naphthalene-2,3-diol

SMILES c1cc(cc(c1)C(F)(F)F)c2c(cc3cc(c(cc3c2C)O)O)C

Canonical_SMILES Cc1cc2cc(O)c(cc2c(c1c1cccc(c1)C(F)(F)F)C)O

InChI 1/C19H15F3O2/c1-10-6-13-8-16(23)17(24)9-15(13)11(2)18(10)12-4-3-5-14(7-12)19(20,21)22/h3-9,23-24H,1-2H3

InChI_3D 1S/C19H15F3O2/c1-10-6-13-8-16(23)17(24)9-15(13)11(2)18(10)12-4-3-5-14(7-12)19(20,21)22/h3-9,23-24H,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,4,7,5,6,13,14,10,8,12,9,15,16,11,19,22,23,24,20,21/E:(20,21,22)/rA:39nCCCCCCCCCCCCCCCCCCCOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4s5;s6s8;s2d7;s10;d3s7;s4d11;d9s11;d5;d6s15;s13;s14;s12;s15;s16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s20;s21;/rC:-3.2531,1.8688,0;-2.3834,1.3751,0;-3.2574,2.874,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;-1.5224,2.8815,0;1.7371,0,0;1.7358,1.0057,0;-1.5181,1.8763,0;0,1.0057,0;-2.3921,3.3854,0;;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,2.5135,0;-2.3965,4.3854,0;4.3408,-.4979,0;4.3394,1.5081,0;-3.3965,4.3811,0;-1.3965,4.3898,0;-2.4008,5.3854,0;-3.6846,1.6163,0;-2.3812,.8751,0;-3.6922,3.1208,0;.8677,-.9978,0;2.6037,-.9989,0;2.5999,2.0124,0;-1.0898,3.1321,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;4.7738,-.248,0;4.3393,2.0081,0;

Duplicates CHEMBL106455

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106455.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106455.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106455.sdf

Formula	C₁₉H₁₅F₃O₂
MW	332.33
InChIKey	KUKPDAAQBPKFTB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
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	4.82
logP	5.5536
PSA	40.46
MR	88.364
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.6921
PM7_Total_Energy_ev	-4524.35937
PM7_Electronic_Energy_ev	-29919.11182
PM7_Dipole_Debye	2.9008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	326.73
PM7_COSMO_Volue_cubic_ang	375.42
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-4.855
PM7_Electronigativity_ev	4.855
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	3.061967394128345
OPENEYE_Name	5,7-dimethyl-6-[3-(trifluoromethyl)phenyl]naphthalene-2,3-diol
SMILES	c1cc(cc(c1)C(F)(F)F)c2c(cc3cc(c(cc3c2C)O)O)C
Canonical_SMILES	Cc1cc2cc(O)c(cc2c(c1c1cccc(c1)C(F)(F)F)C)O
InChI	1/C19H15F3O2/c1-10-6-13-8-16(23)17(24)9-15(13)11(2)18(10)12-4-3-5-14(7-12)19(20,21)22/h3-9,23-24H,1-2H3
InChI_3D	1S/C19H15F3O2/c1-10-6-13-8-16(23)17(24)9-15(13)11(2)18(10)12-4-3-5-14(7-12)19(20,21)22/h3-9,23-24H,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,7,5,6,13,14,10,8,12,9,15,16,11,19,22,23,24,20,21/E:(20,21,22)/rA:39nCCCCCCCCCCCCCCCCCCCOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4s5;s6s8;s2d7;s10;d3s7;s4d11;d9s11;d5;d6s15;s13;s14;s12;s15;s16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s20;s21;/rC:-3.2531,1.8688,0;-2.3834,1.3751,0;-3.2574,2.874,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;-1.5224,2.8815,0;1.7371,0,0;1.7358,1.0057,0;-1.5181,1.8763,0;0,1.0057,0;-2.3921,3.3854,0;;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,2.5135,0;-2.3965,4.3854,0;4.3408,-.4979,0;4.3394,1.5081,0;-3.3965,4.3811,0;-1.3965,4.3898,0;-2.4008,5.3854,0;-3.6846,1.6163,0;-2.3812,.8751,0;-3.6922,3.1208,0;.8677,-.9978,0;2.6037,-.9989,0;2.5999,2.0124,0;-1.0898,3.1321,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;4.7738,-.248,0;4.3393,2.0081,0;
Duplicates	CHEMBL106455
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106455.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106455.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106455.sdf