CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108062 (8627)

Formula C₁₈H₁₅FO₂

MW 282.32

InChIKey UHNJKDOIIGPYCC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

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 4.05

logP 4.6739

PSA 40.46

MR 83.32

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.61753

PM7_Total_Energy_ev -3469.45908

PM7_Electronic_Energy_ev -23093.30923

PM7_Dipole_Debye 0.5726

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev -0.928

PM7_COSMO_Area_square_ang 295.72

PM7_COSMO_Volue_cubic_ang 334.65

PM7_Electron_Affinity_ev 0.928

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 2.964371135359834

OPENEYE_Name 6-(4-fluorophenyl)-5,7-dimethyl-naphthalene-2,3-diol

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

Canonical_SMILES Fc1ccc(cc1)c1c(C)cc2c(c1C)cc(c(c2)O)O

InChI 1/C18H15FO2/c1-10-7-13-8-16(20)17(21)9-15(13)11(2)18(10)12-3-5-14(19)6-4-12/h3-9,20-21H,1-2H3

InChI_3D 1S/C18H15FO2/c1-10-7-13-8-16(20)17(21)9-15(13)11(2)18(10)12-3-5-14(19)6-4-12/h3-9,20-21H,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,12,13,10,8,16,9,14,15,11,21,19,20/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s7s8;s1d2;s10;s5d11;d9s11;d6;d7s14;s3d4;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s20;/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;;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;-3.262,2.8765,0;-.8653,-.5012,0;.8679,2.5135,0;4.3408,-.4979,0;4.3394,1.5081,0;-4.1295,3.374,0;-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 CHEMBL108062

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108062.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108062.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108062.sdf

Formula	C₁₈H₁₅FO₂
MW	282.32
InChIKey	UHNJKDOIIGPYCC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
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	4.05
logP	4.6739
PSA	40.46
MR	83.32
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.61753
PM7_Total_Energy_ev	-3469.45908
PM7_Electronic_Energy_ev	-23093.30923
PM7_Dipole_Debye	0.5726
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	-0.928
PM7_COSMO_Area_square_ang	295.72
PM7_COSMO_Volue_cubic_ang	334.65
PM7_Electron_Affinity_ev	0.928
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	2.964371135359834
OPENEYE_Name	6-(4-fluorophenyl)-5,7-dimethyl-naphthalene-2,3-diol
SMILES	c1cc(ccc1c2c(cc3cc(c(cc3c2C)O)O)C)F
Canonical_SMILES	Fc1ccc(cc1)c1c(C)cc2c(c1C)cc(c(c2)O)O
InChI	1/C18H15FO2/c1-10-7-13-8-16(20)17(21)9-15(13)11(2)18(10)12-3-5-14(19)6-4-12/h3-9,20-21H,1-2H3
InChI_3D	1S/C18H15FO2/c1-10-7-13-8-16(20)17(21)9-15(13)11(2)18(10)12-3-5-14(19)6-4-12/h3-9,20-21H,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,12,13,10,8,16,9,14,15,11,21,19,20/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s7s8;s1d2;s10;s5d11;d9s11;d6;d7s14;s3d4;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s20;/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;;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;-3.262,2.8765,0;-.8653,-.5012,0;.8679,2.5135,0;4.3408,-.4979,0;4.3394,1.5081,0;-4.1295,3.374,0;-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	CHEMBL108062
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108062.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108062.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108062.sdf