CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110418 (11266)

Formula C₂₁H₁₇FO₃S

MW 368.42

InChIKey AIIQQIKNQVCJIA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 5.6742

PSA 51.75

MR 99.269

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.84044

PM7_Total_Energy_ev -4336.36465

PM7_Electronic_Energy_ev -32269.77101

PM7_Dipole_Debye 4.86463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.619

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 353.06

PM7_COSMO_Volue_cubic_ang 416.25

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 9.619

PM7_Energy_Gap_ev 9.003

PM7_Global_Hardness_ev 4.5015

PM7_Global_Softness_ev 0.22214817283127847

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -1.125375

PM7_Electrophilicity_ev 2.908897728534933

OPENEYE_Name 5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-dihydroisobenzofuran

SMILES c1cc(ccc1c2cc3c(cc2c4ccc(cc4)S(=O)(=O)C)COC3)F

Canonical_SMILES Fc1ccc(cc1)c1cc2COCc2cc1c1ccc(cc1)S(=O)(=O)C

InChI 1/C21H17FO3S/c1-26(23,24)19-8-4-15(5-9-19)21-11-17-13-25-12-16(17)10-20(21)14-2-6-18(22)7-3-14/h2-11H,12-13H2,1H3

InChI_3D 1S/C21H17FO3S/c1-26(23,24)19-8-4-15(5-9-19)21-11-17-13-25-12-16(17)10-20(21)14-2-6-18(22)7-3-14/h2-11H,12-13H2,1H3

AuxInfo 1/0/N:21,1,2,3,4,5,6,7,8,9,10,19,20,11,12,15,16,17,18,13,14,25,22,23,24,26/E:(2,3)(4,5)(6,7)(8,9)(23,24)/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOFSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;d10s12s13;s9;s10d15;s5d6;s7d8;s15;s16;;;;s19s20;s17;s18s21d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s21;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-1.51,-2.8829,0;-2.3796,-1.3816,0;-2.6026,.4925,0;-1.7395,1.9976,0;-2.3798,-3.3868,0;-3.2494,-1.8854,0;.868,.5079,0;.868,-1.5037,0;-.8675,.4975,0;-1.5143,-1.8829,0;;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-2.6115,1.4976,0;-3.254,-2.8906,0;2.6938,.311,0;2.6938,-1.3184,0;-4.9846,-3.893,0;-3.6181,-4.2571,0;-4.6205,-2.5265,0;3.2858,-.5036,0;-3.4789,1.9951,0;-4.1193,-3.3918,0;-1.7284,-.5076,0;-.4348,1.7481,0;-1.0763,-3.1317,0;-2.3796,-.8816,0;-3.0341,.24,0;-1.7395,2.4976,0;-2.3777,-3.8868,0;-3.6821,-1.6348,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-4.734,-4.3257,0;-5.2352,-3.4603,0;-5.4173,-4.1436,0;

Duplicates CHEMBL110418

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110418.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110418.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110418.sdf

Formula	C₂₁H₁₇FO₃S
MW	368.42
InChIKey	AIIQQIKNQVCJIA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	5.6742
PSA	51.75
MR	99.269
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.84044
PM7_Total_Energy_ev	-4336.36465
PM7_Electronic_Energy_ev	-32269.77101
PM7_Dipole_Debye	4.86463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.619
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	353.06
PM7_COSMO_Volue_cubic_ang	416.25
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	9.619
PM7_Energy_Gap_ev	9.003
PM7_Global_Hardness_ev	4.5015
PM7_Global_Softness_ev	0.22214817283127847
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-1.125375
PM7_Electrophilicity_ev	2.908897728534933
OPENEYE_Name	5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-dihydroisobenzofuran
SMILES	c1cc(ccc1c2cc3c(cc2c4ccc(cc4)S(=O)(=O)C)COC3)F
Canonical_SMILES	Fc1ccc(cc1)c1cc2COCc2cc1c1ccc(cc1)S(=O)(=O)C
InChI	1/C21H17FO3S/c1-26(23,24)19-8-4-15(5-9-19)21-11-17-13-25-12-16(17)10-20(21)14-2-6-18(22)7-3-14/h2-11H,12-13H2,1H3
InChI_3D	1S/C21H17FO3S/c1-26(23,24)19-8-4-15(5-9-19)21-11-17-13-25-12-16(17)10-20(21)14-2-6-18(22)7-3-14/h2-11H,12-13H2,1H3
AuxInfo	1/0/N:21,1,2,3,4,5,6,7,8,9,10,19,20,11,12,15,16,17,18,13,14,25,22,23,24,26/E:(2,3)(4,5)(6,7)(8,9)(23,24)/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOFSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;d10s12s13;s9;s10d15;s5d6;s7d8;s15;s16;;;;s19s20;s17;s18s21d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s21;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-1.51,-2.8829,0;-2.3796,-1.3816,0;-2.6026,.4925,0;-1.7395,1.9976,0;-2.3798,-3.3868,0;-3.2494,-1.8854,0;.868,.5079,0;.868,-1.5037,0;-.8675,.4975,0;-1.5143,-1.8829,0;;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-2.6115,1.4976,0;-3.254,-2.8906,0;2.6938,.311,0;2.6938,-1.3184,0;-4.9846,-3.893,0;-3.6181,-4.2571,0;-4.6205,-2.5265,0;3.2858,-.5036,0;-3.4789,1.9951,0;-4.1193,-3.3918,0;-1.7284,-.5076,0;-.4348,1.7481,0;-1.0763,-3.1317,0;-2.3796,-.8816,0;-3.0341,.24,0;-1.7395,2.4976,0;-2.3777,-3.8868,0;-3.6821,-1.6348,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-4.734,-4.3257,0;-5.2352,-3.4603,0;-5.4173,-4.1436,0;
Duplicates	CHEMBL110418
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110418.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110418.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110418.sdf