CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193714 (2536245)

Formula C₁₄H₁₀F₂OS

MW 264.29

InChIKey YOKBHHYWALDCAA-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 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 4.4808

PSA 42.37

MR 69.0885

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.30847

PM7_Total_Energy_ev -3257.01263

PM7_Electronic_Energy_ev -18756.17052

PM7_Dipole_Debye 5.4734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.369

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 266.19

PM7_COSMO_Volue_cubic_ang 297.9

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.369

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -5.224

PM7_Electronigativity_ev 5.224

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 3.2919392038600725

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

SMILES c1ccc(c(c1)c2ccc(cc2)C=O)SC(F)F

Canonical_SMILES O=Cc1ccc(cc1)c1ccccc1SC(F)F

InChI 1/C14H10F2OS/c15-14(16)18-13-4-2-1-3-12(13)11-7-5-10(9-17)6-8-11/h1-9,14H

InChI_3D 1S/C14H10F2OS/c15-14(16)18-13-4-2-1-3-12(13)11-7-5-10(9-17)6-8-11/h1-9,14H

AuxInfo 1/0/N:1,2,3,8,6,7,4,5,13,11,9,10,12,14,16,17,15,18/E:(5,6)(7,8)(15,16)/rA:28nCCCCCCCCCCCCCCOFFSHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3s9;s6d7;d8s10;s11;;d13;s14;s14;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;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;-.366,4.3764,0;-1.7321,4.0104,0;0,3.0104,0;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;

Duplicates CHEMBL5193714

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193714.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193714.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193714.sdf

Formula	C₁₄H₁₀F₂OS
MW	264.29
InChIKey	YOKBHHYWALDCAA-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	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	4.4808
PSA	42.37
MR	69.0885
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.30847
PM7_Total_Energy_ev	-3257.01263
PM7_Electronic_Energy_ev	-18756.17052
PM7_Dipole_Debye	5.4734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.369
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	266.19
PM7_COSMO_Volue_cubic_ang	297.9
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.369
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-5.224
PM7_Electronigativity_ev	5.224
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	3.2919392038600725
OPENEYE_Name	4-[2-(difluoromethylsulfanyl)phenyl]benzaldehyde
SMILES	c1ccc(c(c1)c2ccc(cc2)C=O)SC(F)F
Canonical_SMILES	O=Cc1ccc(cc1)c1ccccc1SC(F)F
InChI	1/C14H10F2OS/c15-14(16)18-13-4-2-1-3-12(13)11-7-5-10(9-17)6-8-11/h1-9,14H
InChI_3D	1S/C14H10F2OS/c15-14(16)18-13-4-2-1-3-12(13)11-7-5-10(9-17)6-8-11/h1-9,14H
AuxInfo	1/0/N:1,2,3,8,6,7,4,5,13,11,9,10,12,14,16,17,15,18/E:(5,6)(7,8)(15,16)/rA:28nCCCCCCCCCCCCCCOFFSHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3s9;s6d7;d8s10;s11;;d13;s14;s14;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;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;-.366,4.3764,0;-1.7321,4.0104,0;0,3.0104,0;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;
Duplicates	CHEMBL5193714
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193714.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193714.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193714.sdf