CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106946 (7375)

Formula C₁₈H₁₅FO₂

MW 282.32

InChIKey FZGTVXDBYSOKFJ-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 -80.81592

PM7_Total_Energy_ev -3469.42339

PM7_Electronic_Energy_ev -23177.80281

PM7_Dipole_Debye 1.74396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 296.06

PM7_COSMO_Volue_cubic_ang 332.22

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 3.024845112200155

OPENEYE_Name 4-(7-fluoro-1,3-dimethyl-2-naphthyl)benzene-1,2-diol

SMILES c1cc(cc2c1cc(c(c2C)c3ccc(c(c3)O)O)C)F

Canonical_SMILES Fc1ccc2c(c1)c(C)c(c(c2)C)c1ccc(c(c1)O)O

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

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

AuxInfo 1/0/N:17,18,1,2,4,3,5,7,6,12,13,8,10,16,9,14,15,11,21,19,20/rA:36nCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d5;s6s8;s2d7;s10;s5d11;d9s11;s3;s7d14;s4d6;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s20;/rC:2.6038,-.4989,0;-2.3834,1.375,0;-3.2531,1.8688,0;3.4748,.0022,0;.8679,-.4978,0;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;;.8679,1.5135,0;-3.2574,2.874,0;-2.3921,3.3854,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,2.5135,0;-4.1271,3.3676,0;-2.3965,4.3854,0;4.3394,1.5081,0;2.6037,-.9989,0;-2.3812,.8751,0;-3.6846,1.6163,0;3.9078,-.2479,0;.8677,-.9978,0;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;-4.5582,3.1145,0;-2.8306,4.6335,0;

Duplicates CHEMBL106946

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106946.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106946.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106946.sdf

Formula	C₁₈H₁₅FO₂
MW	282.32
InChIKey	FZGTVXDBYSOKFJ-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	-80.81592
PM7_Total_Energy_ev	-3469.42339
PM7_Electronic_Energy_ev	-23177.80281
PM7_Dipole_Debye	1.74396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	296.06
PM7_COSMO_Volue_cubic_ang	332.22
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	3.024845112200155
OPENEYE_Name	4-(7-fluoro-1,3-dimethyl-2-naphthyl)benzene-1,2-diol
SMILES	c1cc(cc2c1cc(c(c2C)c3ccc(c(c3)O)O)C)F
Canonical_SMILES	Fc1ccc2c(c1)c(C)c(c(c2)C)c1ccc(c(c1)O)O
InChI	1/C18H15FO2/c1-10-7-12-3-5-14(19)9-15(12)11(2)18(10)13-4-6-16(20)17(21)8-13/h3-9,20-21H,1-2H3
InChI_3D	1S/C18H15FO2/c1-10-7-12-3-5-14(19)9-15(12)11(2)18(10)13-4-6-16(20)17(21)8-13/h3-9,20-21H,1-2H3
AuxInfo	1/0/N:17,18,1,2,4,3,5,7,6,12,13,8,10,16,9,14,15,11,21,19,20/rA:36nCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d5;s6s8;s2d7;s10;s5d11;d9s11;s3;s7d14;s4d6;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s20;/rC:2.6038,-.4989,0;-2.3834,1.375,0;-3.2531,1.8688,0;3.4748,.0022,0;.8679,-.4978,0;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;;.8679,1.5135,0;-3.2574,2.874,0;-2.3921,3.3854,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,2.5135,0;-4.1271,3.3676,0;-2.3965,4.3854,0;4.3394,1.5081,0;2.6037,-.9989,0;-2.3812,.8751,0;-3.6846,1.6163,0;3.9078,-.2479,0;.8677,-.9978,0;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;-4.5582,3.1145,0;-2.8306,4.6335,0;
Duplicates	CHEMBL106946
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106946.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106946.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106946.sdf