CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108617 (9231)

Formula C₁₉H₁₅F₃O₂

MW 332.33

InChIKey IOAHBGWMDCRODI-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 -192.99609

PM7_Total_Energy_ev -4524.38097

PM7_Electronic_Energy_ev -29544.71824

PM7_Dipole_Debye 2.00861

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 327.99

PM7_COSMO_Volue_cubic_ang 374.27

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 3.1202651338009875

OPENEYE_Name 5,7-dimethyl-6-[4-(trifluoromethyl)phenyl]naphthalene-2,3-diol

SMILES c1cc(ccc1c2c(cc3cc(c(cc3c2C)O)O)C)C(F)(F)F

Canonical_SMILES Cc1cc2cc(O)c(cc2c(c1c1ccc(cc1)C(F)(F)F)C)O

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

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

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,13,14,10,8,12,9,15,16,11,19,22,23,24,20,21/E:(3,4)(5,6)(20,21,22)/rA:39nCCCCCCCCCCCCCCCCCCCOOFFFHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s7s8;s1d2;s10;s3d4;s5d11;d9s11;d6;d7s15;s13;s14;s12;s15;s16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s20;s21;/rC:-2.3812,1.3713,0;-1.5181,2.8763,0;-3.2532,1.8714,0;-2.39,3.3764,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-1.5181,1.8763,0;0,1.0057,0;-3.262,2.8765,0;;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,2.5135,0;-4.1295,3.374,0;4.3408,-.4979,0;4.3394,1.5081,0;-4.627,2.5065,0;-3.632,4.2414,0;-4.997,3.8715,0;-2.379,.8713,0;-1.0854,3.127,0;-3.6847,1.6188,0;-2.39,3.8764,0;.8677,-.9978,0;2.6037,-.9989,0;2.5999,2.0124,0;-.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 CHEMBL108617

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108617.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108617.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108617.sdf

Formula	C₁₉H₁₅F₃O₂
MW	332.33
InChIKey	IOAHBGWMDCRODI-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	-192.99609
PM7_Total_Energy_ev	-4524.38097
PM7_Electronic_Energy_ev	-29544.71824
PM7_Dipole_Debye	2.00861
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	327.99
PM7_COSMO_Volue_cubic_ang	374.27
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	3.1202651338009875
OPENEYE_Name	5,7-dimethyl-6-[4-(trifluoromethyl)phenyl]naphthalene-2,3-diol
SMILES	c1cc(ccc1c2c(cc3cc(c(cc3c2C)O)O)C)C(F)(F)F
Canonical_SMILES	Cc1cc2cc(O)c(cc2c(c1c1ccc(cc1)C(F)(F)F)C)O
InChI	1/C19H15F3O2/c1-10-7-13-8-16(23)17(24)9-15(13)11(2)18(10)12-3-5-14(6-4-12)19(20,21)22/h3-9,23-24H,1-2H3
InChI_3D	1S/C19H15F3O2/c1-10-7-13-8-16(23)17(24)9-15(13)11(2)18(10)12-3-5-14(6-4-12)19(20,21)22/h3-9,23-24H,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,13,14,10,8,12,9,15,16,11,19,22,23,24,20,21/E:(3,4)(5,6)(20,21,22)/rA:39nCCCCCCCCCCCCCCCCCCCOOFFFHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s7s8;s1d2;s10;s3d4;s5d11;d9s11;d6;d7s15;s13;s14;s12;s15;s16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s20;s21;/rC:-2.3812,1.3713,0;-1.5181,2.8763,0;-3.2532,1.8714,0;-2.39,3.3764,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-1.5181,1.8763,0;0,1.0057,0;-3.262,2.8765,0;;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,2.5135,0;-4.1295,3.374,0;4.3408,-.4979,0;4.3394,1.5081,0;-4.627,2.5065,0;-3.632,4.2414,0;-4.997,3.8715,0;-2.379,.8713,0;-1.0854,3.127,0;-3.6847,1.6188,0;-2.39,3.8764,0;.8677,-.9978,0;2.6037,-.9989,0;2.5999,2.0124,0;-.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	CHEMBL108617
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108617.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108617.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108617.sdf