CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193924 (2536481)

Formula C₁₄H₁₀F₂O₂

MW 248.23

InChIKey ZDUWNDRABVIGLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 3.7675

PSA 26.3

MR 63.8595

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.21495

PM7_Total_Energy_ev -3375.71485

PM7_Electronic_Energy_ev -18236.65233

PM7_Dipole_Debye 3.29264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 265.05

PM7_COSMO_Volue_cubic_ang 278.84

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -5.274

PM7_Electronigativity_ev 5.274

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 3.2839523022432116

OPENEYE_Name 4-[4-(difluoromethoxy)phenyl]benzaldehyde

SMILES c1cc(ccc1c2ccc(cc2)OC(F)F)C=O

Canonical_SMILES O=Cc1ccc(cc1)c1ccc(cc1)OC(F)F

InChI 1/C14H10F2O2/c15-14(16)18-13-7-5-12(6-8-13)11-3-1-10(9-17)2-4-11/h1-9,14H

InChI_3D 1S/C14H10F2O2/c15-14(16)18-13-7-5-12(6-8-13)11-3-1-10(9-17)2-4-11/h1-9,14H

AuxInfo 1/0/N:5,6,1,2,3,4,7,8,13,11,9,10,12,14,17,18,15,16/E:(1,2)(3,4)(5,6)(7,8)(15,16)/rA:28nCCCCCCCCCCCCCCOOFFHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;;d13;s12s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;.866,-4.5104,0;.866,3.5104,0;0,-4.0104,0;.366,-5.3764,0;1.7321,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-.433,3.2604,0;1.116,-4.0774,0;

Duplicates CHEMBL5193924

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193924.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193924.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193924.sdf

Formula	C₁₄H₁₀F₂O₂
MW	248.23
InChIKey	ZDUWNDRABVIGLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	3.7675
PSA	26.3
MR	63.8595
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.21495
PM7_Total_Energy_ev	-3375.71485
PM7_Electronic_Energy_ev	-18236.65233
PM7_Dipole_Debye	3.29264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	265.05
PM7_COSMO_Volue_cubic_ang	278.84
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-5.274
PM7_Electronigativity_ev	5.274
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	3.2839523022432116
OPENEYE_Name	4-[4-(difluoromethoxy)phenyl]benzaldehyde
SMILES	c1cc(ccc1c2ccc(cc2)OC(F)F)C=O
Canonical_SMILES	O=Cc1ccc(cc1)c1ccc(cc1)OC(F)F
InChI	1/C14H10F2O2/c15-14(16)18-13-7-5-12(6-8-13)11-3-1-10(9-17)2-4-11/h1-9,14H
InChI_3D	1S/C14H10F2O2/c15-14(16)18-13-7-5-12(6-8-13)11-3-1-10(9-17)2-4-11/h1-9,14H
AuxInfo	1/0/N:5,6,1,2,3,4,7,8,13,11,9,10,12,14,17,18,15,16/E:(1,2)(3,4)(5,6)(7,8)(15,16)/rA:28nCCCCCCCCCCCCCCOOFFHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;;d13;s12s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;.866,-4.5104,0;.866,3.5104,0;0,-4.0104,0;.366,-5.3764,0;1.7321,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-.433,3.2604,0;1.116,-4.0774,0;
Duplicates	CHEMBL5193924
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193924.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193924.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193924.sdf