CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110382_p0 (11223)

Formula C₁₅H₁₀BrF₃N₂O₂S₂

MW 451.28

InChIKey HVSYEMBOCDOJFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 37

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 4.11

logP 5.8664

PSA 88.58

MR 92.673

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.72718

PM7_Total_Energy_ev -4912.48621

PM7_Electronic_Energy_ev -32343.61152

PM7_Dipole_Debye 4.45427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.474

PM7_LUMO_Energy_ev -1.622

PM7_COSMO_Area_square_ang 363.76

PM7_COSMO_Volue_cubic_ang 413.8

PM7_Electron_Affinity_ev 1.622

PM7_Ionization_Energy_ev 9.474

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -5.548

PM7_Electronigativity_ev 5.548

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 3.920059093224656

OPENEYE_Name 2-(4-bromo-2-thienyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole

SMILES c1cc(ccc1n2cc(nc2c3cc(cs3)Br)C(F)(F)F)S(=O)(=O)C

Canonical_SMILES Brc1csc(c1)c1nc(cn1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F

InChI 1/C15H10BrF3N2O2S2/c1-25(22,23)11-4-2-10(3-5-11)21-7-13(15(17,18)19)20-14(21)12-6-9(16)8-24-12/h2-8H,1H3

InChI_3D 1S/C15H10BrF3N2O2S2/c1-25(22,23)11-4-2-10(3-5-11)21-7-13(15(17,18)19)20-14(21)12-6-9(16)8-24-12/h2-8H,1H3

AuxInfo 1/0/N:14,1,2,3,4,5,6,7,10,8,9,11,12,13,15,25,20,21,22,16,17,18,19,23,24/E:(2,3)(4,5)(17,18,19)(22,23)/CRV:25.6/rA:35nCCCCCCCCCCCCCCCNNOOFFFSSBrHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;s5d7;d5;d6;s11;;s12;s12d13;s6s8s13;;;s15;s15;s15;s7s11;s9s14d18d19;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;/rC:-.0626,2.0869,0;1.6724,2.0895,0;-.0641,3.0921,0;1.6709,3.0947,0;4.0911,-.0527,0;;4.5968,1.4884,0;.8057,1.5907,0;.8026,3.6011,0;4.9023,.5346,0;3.2847,.5386,0;.3065,-.9519,0;1.6196,0,0;.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;3.5922,1.4905,0;.8011,4.6011,0;5.8525,.2227,0;-.4949,1.8356,0;2.1054,1.8396,0;-.4983,3.3401,0;2.1042,3.3441,0;4.0895,-.5527,0;-.4756,.1543,0;4.8919,1.892,0;.2995,5.6003,0;1.2995,5.6019,0;.7988,6.1011,0;

Duplicates CHEMBL110382_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110382_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110382_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110382_p0.sdf

Formula	C₁₅H₁₀BrF₃N₂O₂S₂
MW	451.28
InChIKey	HVSYEMBOCDOJFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	37
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	4.11
logP	5.8664
PSA	88.58
MR	92.673
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.72718
PM7_Total_Energy_ev	-4912.48621
PM7_Electronic_Energy_ev	-32343.61152
PM7_Dipole_Debye	4.45427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.474
PM7_LUMO_Energy_ev	-1.622
PM7_COSMO_Area_square_ang	363.76
PM7_COSMO_Volue_cubic_ang	413.8
PM7_Electron_Affinity_ev	1.622
PM7_Ionization_Energy_ev	9.474
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-5.548
PM7_Electronigativity_ev	5.548
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	3.920059093224656
OPENEYE_Name	2-(4-bromo-2-thienyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
SMILES	c1cc(ccc1n2cc(nc2c3cc(cs3)Br)C(F)(F)F)S(=O)(=O)C
Canonical_SMILES	Brc1csc(c1)c1nc(cn1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F
InChI	1/C15H10BrF3N2O2S2/c1-25(22,23)11-4-2-10(3-5-11)21-7-13(15(17,18)19)20-14(21)12-6-9(16)8-24-12/h2-8H,1H3
InChI_3D	1S/C15H10BrF3N2O2S2/c1-25(22,23)11-4-2-10(3-5-11)21-7-13(15(17,18)19)20-14(21)12-6-9(16)8-24-12/h2-8H,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,6,7,10,8,9,11,12,13,15,25,20,21,22,16,17,18,19,23,24/E:(2,3)(4,5)(17,18,19)(22,23)/CRV:25.6/rA:35nCCCCCCCCCCCCCCCNNOOFFFSSBrHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;s5d7;d5;d6;s11;;s12;s12d13;s6s8s13;;;s15;s15;s15;s7s11;s9s14d18d19;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;/rC:-.0626,2.0869,0;1.6724,2.0895,0;-.0641,3.0921,0;1.6709,3.0947,0;4.0911,-.0527,0;;4.5968,1.4884,0;.8057,1.5907,0;.8026,3.6011,0;4.9023,.5346,0;3.2847,.5386,0;.3065,-.9519,0;1.6196,0,0;.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;3.5922,1.4905,0;.8011,4.6011,0;5.8525,.2227,0;-.4949,1.8356,0;2.1054,1.8396,0;-.4983,3.3401,0;2.1042,3.3441,0;4.0895,-.5527,0;-.4756,.1543,0;4.8919,1.892,0;.2995,5.6003,0;1.2995,5.6019,0;.7988,6.1011,0;
Duplicates	CHEMBL110382_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110382_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110382_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110382_p0.sdf