CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187578 (2529497)

Formula C₁₄H₁₁FO₂

MW 230.24

InChIKey VWXWDHIJTXVFHJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 3

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 3.73

logP 3.4719

PSA 26.3

MR 63.8085

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.86145

PM7_Total_Energy_ev -2923.01971

PM7_Electronic_Energy_ev -16781.23819

PM7_Dipole_Debye 5.37373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 256.53

PM7_COSMO_Volue_cubic_ang 272.59

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 2.977965992539923

OPENEYE_Name 4-[2-(fluoromethoxy)phenyl]benzaldehyde

SMILES c1ccc(c(c1)c2ccc(cc2)C=O)OCF

Canonical_SMILES FCOc1ccccc1c1ccc(cc1)C=O

InChI 1/C14H11FO2/c15-10-17-14-4-2-1-3-13(14)12-7-5-11(9-16)6-8-12/h1-9H,10H2

InChI_3D 1S/C14H11FO2/c15-10-17-14-4-2-1-3-13(14)12-7-5-11(9-16)6-8-12/h1-9H,10H2

AuxInfo 1/0/N:1,2,3,8,6,7,4,5,13,14,11,9,10,12,17,15,16/E:(5,6)(7,8)/rA:28nCCCCCCCCCCCCCCOOFHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3s9;s6d7;d8s10;s11;;d13;s12s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;2.6071,3.5002,0;3.4701,1.9951,0;-.8675,1.5027,0;1.735,2.0001,0;.8675,1.5027,0;3.479,3.0002,0;0,2.0104,0;4.3465,3.4976,0;-.866,3.5104,0;5.2111,2.9951,0;0,3.0104,0;-1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;2.6071,4.0002,0;3.9016,1.7425,0;-1.3012,1.7514,0;4.348,3.9976,0;-1.116,3.0774,0;-.616,3.9434,0;

Duplicates CHEMBL5187578

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187578.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187578.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187578.sdf

Formula	C₁₄H₁₁FO₂
MW	230.24
InChIKey	VWXWDHIJTXVFHJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	3
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	3.73
logP	3.4719
PSA	26.3
MR	63.8085
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.86145
PM7_Total_Energy_ev	-2923.01971
PM7_Electronic_Energy_ev	-16781.23819
PM7_Dipole_Debye	5.37373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	256.53
PM7_COSMO_Volue_cubic_ang	272.59
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	2.977965992539923
OPENEYE_Name	4-[2-(fluoromethoxy)phenyl]benzaldehyde
SMILES	c1ccc(c(c1)c2ccc(cc2)C=O)OCF
Canonical_SMILES	FCOc1ccccc1c1ccc(cc1)C=O
InChI	1/C14H11FO2/c15-10-17-14-4-2-1-3-13(14)12-7-5-11(9-16)6-8-12/h1-9H,10H2
InChI_3D	1S/C14H11FO2/c15-10-17-14-4-2-1-3-13(14)12-7-5-11(9-16)6-8-12/h1-9H,10H2
AuxInfo	1/0/N:1,2,3,8,6,7,4,5,13,14,11,9,10,12,17,15,16/E:(5,6)(7,8)/rA:28nCCCCCCCCCCCCCCOOFHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3s9;s6d7;d8s10;s11;;d13;s12s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;2.6071,3.5002,0;3.4701,1.9951,0;-.8675,1.5027,0;1.735,2.0001,0;.8675,1.5027,0;3.479,3.0002,0;0,2.0104,0;4.3465,3.4976,0;-.866,3.5104,0;5.2111,2.9951,0;0,3.0104,0;-1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;2.6071,4.0002,0;3.9016,1.7425,0;-1.3012,1.7514,0;4.348,3.9976,0;-1.116,3.0774,0;-.616,3.9434,0;
Duplicates	CHEMBL5187578
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187578.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187578.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187578.sdf