CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110361_m2 (11196)

Formula C₁₂H₇F₂O₂

MW 221.19

InChIKey ADBYFIBVXQSEJM-HAHMTPHBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.0162

PSA 37.3

MR 55.4778

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.78903

PM7_Total_Energy_ev -3092.27567

PM7_Electronic_Energy_ev -16105.72321

PM7_Dipole_Debye 14.23444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.146

PM7_LUMO_Energy_ev 1.706

PM7_COSMO_Area_square_ang 225.07

PM7_COSMO_Volue_cubic_ang 240.92

PM7_Electron_Affinity_ev -1.706

PM7_Ionization_Energy_ev 5.146

PM7_Energy_Gap_ev 6.852

PM7_Global_Hardness_ev 3.426

PM7_Global_Softness_ev 0.29188558085230587

PM7_Chemical_Potential_ev -1.72

PM7_Electronigativity_ev 1.72

PM7_Back_Donation_Energy_ev -0.8565

PM7_Electrophilicity_ev 0.43175715119673086

OPENEYE_Name 2,2-difluoro-2-(2-naphthyl)acetate

SMILES c1ccc2cc(ccc2c1)C(C(=O)[O-])(F)F

Canonical_SMILES OC(=O)C(c1ccc2c(c1)cccc2)(F)F

InChI 1/C12H8F2O2/c13-12(14,11(15)16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,15,16)/p-1/fC12H7F2O2/q-1

InChI_3D 1S/C12H8F2O2/c13-12(14,11(15)16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14/E:(13,14)(15,16)/F:m/E:m/rA:23nCCCCCCCCCCCCO-OFFHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s10s11;s11;d11;s12;s12;s1;s2;s3;s4;s5;s6;s7;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.2053,2.0084,0;4.3394,1.5081,0;5.205,3.0084,0;6.0714,1.5086,0;3.8392,2.374,0;4.8396,.6422,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;

Duplicates CHEMBL110361_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110361_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110361_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110361_m2.sdf

Formula	C₁₂H₇F₂O₂
MW	221.19
InChIKey	ADBYFIBVXQSEJM-HAHMTPHBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.0162
PSA	37.3
MR	55.4778
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.78903
PM7_Total_Energy_ev	-3092.27567
PM7_Electronic_Energy_ev	-16105.72321
PM7_Dipole_Debye	14.23444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.146
PM7_LUMO_Energy_ev	1.706
PM7_COSMO_Area_square_ang	225.07
PM7_COSMO_Volue_cubic_ang	240.92
PM7_Electron_Affinity_ev	-1.706
PM7_Ionization_Energy_ev	5.146
PM7_Energy_Gap_ev	6.852
PM7_Global_Hardness_ev	3.426
PM7_Global_Softness_ev	0.29188558085230587
PM7_Chemical_Potential_ev	-1.72
PM7_Electronigativity_ev	1.72
PM7_Back_Donation_Energy_ev	-0.8565
PM7_Electrophilicity_ev	0.43175715119673086
OPENEYE_Name	2,2-difluoro-2-(2-naphthyl)acetate
SMILES	c1ccc2cc(ccc2c1)C(C(=O)[O-])(F)F
Canonical_SMILES	OC(=O)C(c1ccc2c(c1)cccc2)(F)F
InChI	1/C12H8F2O2/c13-12(14,11(15)16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,15,16)/p-1/fC12H7F2O2/q-1
InChI_3D	1S/C12H8F2O2/c13-12(14,11(15)16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14/E:(13,14)(15,16)/F:m/E:m/rA:23nCCCCCCCCCCCCO-OFFHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s10s11;s11;d11;s12;s12;s1;s2;s3;s4;s5;s6;s7;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.2053,2.0084,0;4.3394,1.5081,0;5.205,3.0084,0;6.0714,1.5086,0;3.8392,2.374,0;4.8396,.6422,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;
Duplicates	CHEMBL110361_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110361_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110361_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110361_m2.sdf