CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111057 (11991)

Formula C₁₈H₁₆F₃NO₂S

MW 367.39

InChIKey GHWDYDZKPBQMDU-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 6.2286

PSA 68.54

MR 90.1154

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.0185

PM7_Total_Energy_ev -4777.73075

PM7_Electronic_Energy_ev -32466.10894

PM7_Dipole_Debye 4.48882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 350.62

PM7_COSMO_Volue_cubic_ang 399.38

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 8.395

PM7_Global_Hardness_ev 4.1975

PM7_Global_Softness_ev 0.23823704586063132

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -1.049375

PM7_Electrophilicity_ev 3.311406343061346

OPENEYE_Name 4-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide

SMILES c1cc(ccc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)N)C(F)(F)F

Canonical_SMILES FC(c1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)N)(F)F

InChI 1/C18H16F3NO2S/c19-18(20,21)14-8-4-12(5-9-14)16-2-1-3-17(16)13-6-10-15(11-7-13)25(22,23)24/h4-11H,1-3H2,(H2,22,23,24)/f/h22H2

InChI_3D 1S/C18H16F3NO2S/c19-18(20,21)14-8-4-12(5-9-14)16-2-1-3-17(16)13-6-10-15(11-7-13)25(22,23)24/h4-11H,1-3H2,(H2,22,23,24)

AuxInfo 1/1/N:17,15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,22,23,24,19,20,21,25/E:(4,5)(6,7)(8,9)(10,11)(19,20,21)(23,24)/F:m/E:m/CRV:25.6/rA:41nCCCCCCCCCCCCCCCCCCNOOFFFSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;s11;;;;s18;s18;s18;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;1.9672,-1.0501,0;2.503,-2.7003,0;-.8675,1.5027,0;.8675,1.5027,0;2.9233,-.7397,0;3.4591,-2.3898,0;;1.7619,-2.0288,0;0,2.0104,0;3.6741,-1.4079,0;0,-1.75,0;.8108,-2.3377,0;-.811,-2.3378,0;.5004,-3.2883,0;-.4999,-3.2929,0;0,3.0104,0;5.5763,-.7903,0;4.3163,-.148,0;4.934,-2.0502,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;4.6252,-1.0991,0;-1.3001,.2469,0;1.3001,.2469,0;1.5952,-.716,0;2.3983,-3.1892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0259,-.2503,0;3.8296,-2.7256,0;-1.2678,-2.5412,0;-1.0608,-1.9047,0;.9895,-3.392,0;.4494,-3.7857,0;-.446,-3.79,0;-.9887,-3.3978,0;5.6803,-.3012,0;5.9478,-1.1249,0;

Duplicates CHEMBL111057

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111057.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111057.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111057.sdf

Formula	C₁₈H₁₆F₃NO₂S
MW	367.39
InChIKey	GHWDYDZKPBQMDU-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	6.2286
PSA	68.54
MR	90.1154
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.0185
PM7_Total_Energy_ev	-4777.73075
PM7_Electronic_Energy_ev	-32466.10894
PM7_Dipole_Debye	4.48882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	350.62
PM7_COSMO_Volue_cubic_ang	399.38
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	8.395
PM7_Global_Hardness_ev	4.1975
PM7_Global_Softness_ev	0.23823704586063132
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-1.049375
PM7_Electrophilicity_ev	3.311406343061346
OPENEYE_Name	4-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)N)C(F)(F)F
Canonical_SMILES	FC(c1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)N)(F)F
InChI	1/C18H16F3NO2S/c19-18(20,21)14-8-4-12(5-9-14)16-2-1-3-17(16)13-6-10-15(11-7-13)25(22,23)24/h4-11H,1-3H2,(H2,22,23,24)/f/h22H2
InChI_3D	1S/C18H16F3NO2S/c19-18(20,21)14-8-4-12(5-9-14)16-2-1-3-17(16)13-6-10-15(11-7-13)25(22,23)24/h4-11H,1-3H2,(H2,22,23,24)
AuxInfo	1/1/N:17,15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,22,23,24,19,20,21,25/E:(4,5)(6,7)(8,9)(10,11)(19,20,21)(23,24)/F:m/E:m/CRV:25.6/rA:41nCCCCCCCCCCCCCCCCCCNOOFFFSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;s11;;;;s18;s18;s18;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;1.9672,-1.0501,0;2.503,-2.7003,0;-.8675,1.5027,0;.8675,1.5027,0;2.9233,-.7397,0;3.4591,-2.3898,0;;1.7619,-2.0288,0;0,2.0104,0;3.6741,-1.4079,0;0,-1.75,0;.8108,-2.3377,0;-.811,-2.3378,0;.5004,-3.2883,0;-.4999,-3.2929,0;0,3.0104,0;5.5763,-.7903,0;4.3163,-.148,0;4.934,-2.0502,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;4.6252,-1.0991,0;-1.3001,.2469,0;1.3001,.2469,0;1.5952,-.716,0;2.3983,-3.1892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0259,-.2503,0;3.8296,-2.7256,0;-1.2678,-2.5412,0;-1.0608,-1.9047,0;.9895,-3.392,0;.4494,-3.7857,0;-.446,-3.79,0;-.9887,-3.3978,0;5.6803,-.3012,0;5.9478,-1.1249,0;
Duplicates	CHEMBL111057
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111057.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111057.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111057.sdf