CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106604 (6979)

Formula C₁₈H₁₅FO₂

MW 282.32

InChIKey FIOXXHIJCVTXJP-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 -80.03923

PM7_Total_Energy_ev -3469.38749

PM7_Electronic_Energy_ev -23322.70565

PM7_Dipole_Debye 1.57284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 294.49

PM7_COSMO_Volue_cubic_ang 331.59

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 2.918092807424594

OPENEYE_Name 4-(5-fluoro-1,3-dimethyl-2-naphthyl)benzene-1,2-diol

SMILES c1cc2c(cc(c(c2C)c3ccc(c(c3)O)O)C)c(c1)F

Canonical_SMILES Cc1cc2c(F)cccc2c(c1c1ccc(c(c1)O)O)C

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

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

AuxInfo 1/0/N:17,18,1,2,5,3,4,6,7,12,13,10,8,9,16,14,15,11,21,19,20/rA:36nCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;d6s8;s3d7;s10;s6d11;d8s11;s4;s7d14;d5s9;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;.8679,-.4978,0;5.8571,-.3743,0;6.7252,-.8707,0;0,1.0057,0;2.6012,1.5124,0;4.9916,-1.8782,0;1.7371,0,0;1.7358,1.0057,0;4.9902,-.873,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;6.7266,-1.8759,0;5.8598,-2.3847,0;.8679,1.5135,0;4.3394,1.5081,0;2.6037,-1.4989,0;7.5947,-2.3721,0;5.8611,-3.3847,0;.8679,2.5135,0;-.4327,-.2506,0;.8677,-.9978,0;5.8564,.1257,0;7.1576,-.6195,0;-.4337,1.2544,0;2.5999,2.0124,0;4.5582,-2.1275,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;2.1037,-1.4988,0;3.1037,-1.499,0;2.6036,-1.9989,0;8.0267,-2.1203,0;6.2944,-3.6341,0;

Duplicates CHEMBL106604

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106604.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106604.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106604.sdf

Formula	C₁₈H₁₅FO₂
MW	282.32
InChIKey	FIOXXHIJCVTXJP-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	-80.03923
PM7_Total_Energy_ev	-3469.38749
PM7_Electronic_Energy_ev	-23322.70565
PM7_Dipole_Debye	1.57284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	294.49
PM7_COSMO_Volue_cubic_ang	331.59
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	2.918092807424594
OPENEYE_Name	4-(5-fluoro-1,3-dimethyl-2-naphthyl)benzene-1,2-diol
SMILES	c1cc2c(cc(c(c2C)c3ccc(c(c3)O)O)C)c(c1)F
Canonical_SMILES	Cc1cc2c(F)cccc2c(c1c1ccc(c(c1)O)O)C
InChI	1/C18H15FO2/c1-10-8-14-13(4-3-5-15(14)19)11(2)18(10)12-6-7-16(20)17(21)9-12/h3-9,20-21H,1-2H3
InChI_3D	1S/C18H15FO2/c1-10-8-14-13(4-3-5-15(14)19)11(2)18(10)12-6-7-16(20)17(21)9-12/h3-9,20-21H,1-2H3
AuxInfo	1/0/N:17,18,1,2,5,3,4,6,7,12,13,10,8,9,16,14,15,11,21,19,20/rA:36nCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;d6s8;s3d7;s10;s6d11;d8s11;s4;s7d14;d5s9;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;.8679,-.4978,0;5.8571,-.3743,0;6.7252,-.8707,0;0,1.0057,0;2.6012,1.5124,0;4.9916,-1.8782,0;1.7371,0,0;1.7358,1.0057,0;4.9902,-.873,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;6.7266,-1.8759,0;5.8598,-2.3847,0;.8679,1.5135,0;4.3394,1.5081,0;2.6037,-1.4989,0;7.5947,-2.3721,0;5.8611,-3.3847,0;.8679,2.5135,0;-.4327,-.2506,0;.8677,-.9978,0;5.8564,.1257,0;7.1576,-.6195,0;-.4337,1.2544,0;2.5999,2.0124,0;4.5582,-2.1275,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;2.1037,-1.4988,0;3.1037,-1.499,0;2.6036,-1.9989,0;8.0267,-2.1203,0;6.2944,-3.6341,0;
Duplicates	CHEMBL106604
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106604.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106604.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106604.sdf