CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110876_p0 (11781)

Formula C₁₆H₁₃F₃N₂O₂S₂

MW 386.41

InChIKey WRSSNSVRVLLXGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 5.4123

PSA 88.58

MR 89.939

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.18704

PM7_Total_Energy_ev -4853.68577

PM7_Electronic_Energy_ev -32758.17434

PM7_Dipole_Debye 5.95908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev -1.447

PM7_COSMO_Area_square_ang 353.89

PM7_COSMO_Volue_cubic_ang 404.66

PM7_Electron_Affinity_ev 1.447

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -5.39

PM7_Electronigativity_ev 5.39

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 3.6840096373319806

OPENEYE_Name 1-(4-methylsulfonylphenyl)-2-(3-methyl-2-thienyl)-4-(trifluoromethyl)imidazole

SMILES c1cc(ccc1n2cc(nc2c3c(ccs3)C)C(F)(F)F)S(=O)(=O)C

Canonical_SMILES Cc1ccsc1c1nc(cn1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F

InChI 1/C16H13F3N2O2S2/c1-10-7-8-24-14(10)15-20-13(16(17,18)19)9-21(15)11-3-5-12(6-4-11)25(2,22)23/h3-9H,1-2H3

InChI_3D 1S/C16H13F3N2O2S2/c1-10-7-8-24-14(10)15-20-13(16(17,18)19)9-21(15)11-3-5-12(6-4-11)25(2,22)23/h3-9H,1-2H3

AuxInfo 1/0/N:14,15,1,2,3,4,5,7,6,8,9,10,12,11,13,16,21,22,23,17,18,19,20,24,25/E:(3,4)(5,6)(17,18,19)(22,23)/CRV:25.6/rA:38nCCCCCCCCCCCCCCCCNNOOFFFSSHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s5;s1d2;s3d4;d8;d6;s11;s8;;s12;s12d13;s6s9s13;;;s16;s16;s16;s7s11;s10s15d19d20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;/rC:-.0626,2.0869,0;1.6724,2.0895,0;-.0641,3.0921,0;1.6709,3.0947,0;4.193,.3052,0;;3.8841,1.2563,0;3.3812,-.2812,0;.8057,1.5907,0;.8026,3.6011,0;2.5711,.3078,0;.3065,-.9519,0;1.6196,0,0;3.3796,-1.2812,0;.7995,5.6011,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-.1989,4.5996,0;1.8011,4.6026,0;.5259,-2.349,0;-1.0906,-1.1713,0;-.8712,-2.5684,0;2.8837,1.2624,0;.8011,4.6011,0;-.4949,1.8356,0;2.1054,1.8396,0;-.4983,3.3401,0;2.1042,3.3441,0;4.6683,.1501,0;-.4756,.1543,0;4.1793,1.6599,0;2.8796,-1.2804,0;3.8796,-1.282,0;3.3789,-1.7812,0;.2995,5.6003,0;1.2995,5.6019,0;.7988,6.1011,0;

Duplicates CHEMBL110876_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110876_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110876_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110876_p0.sdf

Formula	C₁₆H₁₃F₃N₂O₂S₂
MW	386.41
InChIKey	WRSSNSVRVLLXGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	5.4123
PSA	88.58
MR	89.939
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.18704
PM7_Total_Energy_ev	-4853.68577
PM7_Electronic_Energy_ev	-32758.17434
PM7_Dipole_Debye	5.95908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	-1.447
PM7_COSMO_Area_square_ang	353.89
PM7_COSMO_Volue_cubic_ang	404.66
PM7_Electron_Affinity_ev	1.447
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-5.39
PM7_Electronigativity_ev	5.39
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	3.6840096373319806
OPENEYE_Name	1-(4-methylsulfonylphenyl)-2-(3-methyl-2-thienyl)-4-(trifluoromethyl)imidazole
SMILES	c1cc(ccc1n2cc(nc2c3c(ccs3)C)C(F)(F)F)S(=O)(=O)C
Canonical_SMILES	Cc1ccsc1c1nc(cn1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F
InChI	1/C16H13F3N2O2S2/c1-10-7-8-24-14(10)15-20-13(16(17,18)19)9-21(15)11-3-5-12(6-4-11)25(2,22)23/h3-9H,1-2H3
InChI_3D	1S/C16H13F3N2O2S2/c1-10-7-8-24-14(10)15-20-13(16(17,18)19)9-21(15)11-3-5-12(6-4-11)25(2,22)23/h3-9H,1-2H3
AuxInfo	1/0/N:14,15,1,2,3,4,5,7,6,8,9,10,12,11,13,16,21,22,23,17,18,19,20,24,25/E:(3,4)(5,6)(17,18,19)(22,23)/CRV:25.6/rA:38nCCCCCCCCCCCCCCCCNNOOFFFSSHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s5;s1d2;s3d4;d8;d6;s11;s8;;s12;s12d13;s6s9s13;;;s16;s16;s16;s7s11;s10s15d19d20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;/rC:-.0626,2.0869,0;1.6724,2.0895,0;-.0641,3.0921,0;1.6709,3.0947,0;4.193,.3052,0;;3.8841,1.2563,0;3.3812,-.2812,0;.8057,1.5907,0;.8026,3.6011,0;2.5711,.3078,0;.3065,-.9519,0;1.6196,0,0;3.3796,-1.2812,0;.7995,5.6011,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-.1989,4.5996,0;1.8011,4.6026,0;.5259,-2.349,0;-1.0906,-1.1713,0;-.8712,-2.5684,0;2.8837,1.2624,0;.8011,4.6011,0;-.4949,1.8356,0;2.1054,1.8396,0;-.4983,3.3401,0;2.1042,3.3441,0;4.6683,.1501,0;-.4756,.1543,0;4.1793,1.6599,0;2.8796,-1.2804,0;3.8796,-1.282,0;3.3789,-1.7812,0;.2995,5.6003,0;1.2995,5.6019,0;.7988,6.1011,0;
Duplicates	CHEMBL110876_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110876_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110876_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110876_p0.sdf