CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111657 (12722)

Formula C₁₈H₁₆F₂O₂S

MW 334.38

InChIKey XIBHRRPDZXYFCM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

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 3.9

logP 5.5438

PSA 42.52

MR 87.129

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.78821

PM7_Total_Energy_ev -4125.04544

PM7_Electronic_Energy_ev -28121.32524

PM7_Dipole_Debye 5.83623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.409

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 326

PM7_COSMO_Volue_cubic_ang 374.22

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 9.409

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -5.177

PM7_Electronigativity_ev 5.177

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 3.166508624763705

OPENEYE_Name 1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

SMILES c1cc(c(cc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)C)F)F

Canonical_SMILES Fc1ccc(cc1F)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C

InChI 1/C18H16F2O2S/c1-23(21,22)14-8-5-12(6-9-14)15-3-2-4-16(15)13-7-10-17(19)18(20)11-13/h5-11H,2-4H2,1H3

InChI_3D 1S/C18H16F2O2S/c1-23(21,22)14-8-5-12(6-9-14)15-3-2-4-16(15)13-7-10-17(19)18(20)11-13/h5-11H,2-4H2,1H3

AuxInfo 1/0/N:18,17,15,16,2,3,1,5,6,4,7,8,9,12,13,14,10,11,21,22,19,20,23/E:(5,6)(8,9)(21,22)/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCCCOOFFSHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;s8;s9d13;s13;s14;s15s16;;;;s10;s11;s12s18d19d20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;-.4144,-1.856,0;.7449,-3.1468,0;-.8675,.4975,0;-1.1623,-2.5277,0;-.003,-3.8185,0;.8675,1.5027,0;.5354,-2.169,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-.9604,-3.5123,0;1.8374,-.9997,0;1.7328,-.0038,0;2.8166,-1.2103,0;2.6475,.4005,0;3.3192,-.3407,0;-2.4483,-4.8487,0;-2.3725,-3.4365,0;-1.0362,-4.9245,0;-1.735,2.0001,0;0,3.0104,0;-1.7043,-4.1805,0;0,-.5,0;-.5171,-1.3667,0;1.2204,-3.3013,0;-1.3001,.2469,0;-1.6372,-2.3712,0;.1018,-4.3074,0;1.3012,1.7514,0;3.2731,-1.4142,0;2.6612,-1.6855,0;2.3978,.8337,0;3.0516,.6949,0;3.6531,.0316,0;3.724,-.6342,0;-2.7824,-4.4767,0;-2.1142,-5.2207,0;-2.8203,-5.1828,0;

Duplicates CHEMBL111657

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111657.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111657.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111657.sdf

Formula	C₁₈H₁₆F₂O₂S
MW	334.38
InChIKey	XIBHRRPDZXYFCM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
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	3.9
logP	5.5438
PSA	42.52
MR	87.129
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.78821
PM7_Total_Energy_ev	-4125.04544
PM7_Electronic_Energy_ev	-28121.32524
PM7_Dipole_Debye	5.83623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.409
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	326
PM7_COSMO_Volue_cubic_ang	374.22
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	9.409
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-5.177
PM7_Electronigativity_ev	5.177
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	3.166508624763705
OPENEYE_Name	1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILES	c1cc(c(cc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)C)F)F
Canonical_SMILES	Fc1ccc(cc1F)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C
InChI	1/C18H16F2O2S/c1-23(21,22)14-8-5-12(6-9-14)15-3-2-4-16(15)13-7-10-17(19)18(20)11-13/h5-11H,2-4H2,1H3
InChI_3D	1S/C18H16F2O2S/c1-23(21,22)14-8-5-12(6-9-14)15-3-2-4-16(15)13-7-10-17(19)18(20)11-13/h5-11H,2-4H2,1H3
AuxInfo	1/0/N:18,17,15,16,2,3,1,5,6,4,7,8,9,12,13,14,10,11,21,22,19,20,23/E:(5,6)(8,9)(21,22)/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCCCOOFFSHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;s8;s9d13;s13;s14;s15s16;;;;s10;s11;s12s18d19d20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;-.4144,-1.856,0;.7449,-3.1468,0;-.8675,.4975,0;-1.1623,-2.5277,0;-.003,-3.8185,0;.8675,1.5027,0;.5354,-2.169,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-.9604,-3.5123,0;1.8374,-.9997,0;1.7328,-.0038,0;2.8166,-1.2103,0;2.6475,.4005,0;3.3192,-.3407,0;-2.4483,-4.8487,0;-2.3725,-3.4365,0;-1.0362,-4.9245,0;-1.735,2.0001,0;0,3.0104,0;-1.7043,-4.1805,0;0,-.5,0;-.5171,-1.3667,0;1.2204,-3.3013,0;-1.3001,.2469,0;-1.6372,-2.3712,0;.1018,-4.3074,0;1.3012,1.7514,0;3.2731,-1.4142,0;2.6612,-1.6855,0;2.3978,.8337,0;3.0516,.6949,0;3.6531,.0316,0;3.724,-.6342,0;-2.7824,-4.4767,0;-2.1142,-5.2207,0;-2.8203,-5.1828,0;
Duplicates	CHEMBL111657
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111657.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111657.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111657.sdf