CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190541 (2532780)

Formula C₁₆H₁₁F₃O₃S

MW 340.32

InChIKey NKBWJOFBPSCCIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 5.1886

PSA 51.75

MR 80.313

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.12429

PM7_Total_Energy_ev -4573.01737

PM7_Electronic_Energy_ev -28055.59599

PM7_Dipole_Debye 6.61631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -1.239

PM7_COSMO_Area_square_ang 314.46

PM7_COSMO_Volue_cubic_ang 350.01

PM7_Electron_Affinity_ev 1.239

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -5.384

PM7_Electronigativity_ev 5.384

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 3.4966774427020506

OPENEYE_Name 8-[4-(trifluoromethyl)phenyl]-3~{H}-1,2$l^{6}-benzoxathiepine 2,2-dioxide

SMILES c1cc2c(cc1c3ccc(cc3)C(F)(F)F)OS(=O)(=O)CC=C2

Canonical_SMILES O=S1(=O)CC=Cc2c(O1)cc(cc2)c1ccc(cc1)C(F)(F)F

InChI 1/C16H11F3O3S/c17-16(18,19)14-7-5-11(6-8-14)13-4-3-12-2-1-9-23(20,21)22-15(12)10-13/h1-8,10H,9H2

InChI_3D 1S/C16H11F3O3S/c17-16(18,19)14-7-5-11(6-8-14)13-4-3-12-2-1-9-23(20,21)22-15(12)10-13/h1-8,10H,9H2

AuxInfo 1/0/N:14,13,4,1,2,3,5,6,15,7,8,10,9,11,12,16,20,21,22,17,18,19,23/E:(5,6)(7,8)(17,18,19)(20,21)/CRV:23.6/rA:34nCCCCCCCCCCCCCCCCOOOFFFSHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s4;s5d6;s7d10;s10;d13;s14;s11;;;s12;s16;s16;s16;s15d17d18s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;/rC:3.9567,-.5076,0;4.8286,1.9945,0;5.6902,.4886,0;3.0837,-1.0052,0;5.7011,2.4937,0;6.5627,.9878,0;3.0895,1.006,0;4.8276,.9945,0;3.9596,.4979,0;2.2192,-.5026,0;6.5726,1.9929,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;;7.4405,2.4895,0;-.5369,1.1369,0;.4377,1.9159,0;1.429,1.1418,0;6.9439,3.3575,0;7.9371,1.6215,0;8.3085,2.9861,0;.4384,.9159,0;4.3887,-.7594,0;4.3962,2.2456,0;5.6875,-.0114,0;3.0816,-1.5052,0;5.7016,2.9937,0;6.994,.7348,0;3.0902,1.506,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.3915,-.3111,0;-.391,.3116,0;

Duplicates CHEMBL5190541

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190541.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190541.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190541.sdf

Formula	C₁₆H₁₁F₃O₃S
MW	340.32
InChIKey	NKBWJOFBPSCCIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	5.1886
PSA	51.75
MR	80.313
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.12429
PM7_Total_Energy_ev	-4573.01737
PM7_Electronic_Energy_ev	-28055.59599
PM7_Dipole_Debye	6.61631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-1.239
PM7_COSMO_Area_square_ang	314.46
PM7_COSMO_Volue_cubic_ang	350.01
PM7_Electron_Affinity_ev	1.239
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-5.384
PM7_Electronigativity_ev	5.384
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	3.4966774427020506
OPENEYE_Name	8-[4-(trifluoromethyl)phenyl]-3~{H}-1,2$l^{6}-benzoxathiepine 2,2-dioxide
SMILES	c1cc2c(cc1c3ccc(cc3)C(F)(F)F)OS(=O)(=O)CC=C2
Canonical_SMILES	O=S1(=O)CC=Cc2c(O1)cc(cc2)c1ccc(cc1)C(F)(F)F
InChI	1/C16H11F3O3S/c17-16(18,19)14-7-5-11(6-8-14)13-4-3-12-2-1-9-23(20,21)22-15(12)10-13/h1-8,10H,9H2
InChI_3D	1S/C16H11F3O3S/c17-16(18,19)14-7-5-11(6-8-14)13-4-3-12-2-1-9-23(20,21)22-15(12)10-13/h1-8,10H,9H2
AuxInfo	1/0/N:14,13,4,1,2,3,5,6,15,7,8,10,9,11,12,16,20,21,22,17,18,19,23/E:(5,6)(7,8)(17,18,19)(20,21)/CRV:23.6/rA:34nCCCCCCCCCCCCCCCCOOOFFFSHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s4;s5d6;s7d10;s10;d13;s14;s11;;;s12;s16;s16;s16;s15d17d18s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;/rC:3.9567,-.5076,0;4.8286,1.9945,0;5.6902,.4886,0;3.0837,-1.0052,0;5.7011,2.4937,0;6.5627,.9878,0;3.0895,1.006,0;4.8276,.9945,0;3.9596,.4979,0;2.2192,-.5026,0;6.5726,1.9929,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;;7.4405,2.4895,0;-.5369,1.1369,0;.4377,1.9159,0;1.429,1.1418,0;6.9439,3.3575,0;7.9371,1.6215,0;8.3085,2.9861,0;.4384,.9159,0;4.3887,-.7594,0;4.3962,2.2456,0;5.6875,-.0114,0;3.0816,-1.5052,0;5.7016,2.9937,0;6.994,.7348,0;3.0902,1.506,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.3915,-.3111,0;-.391,.3116,0;
Duplicates	CHEMBL5190541
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190541.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190541.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190541.sdf