CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109143_p0 (9803)

Formula C₁₄H₁₁F₃N₄O₂S₂

MW 388.39

InChIKey QKBNYDSLPAUAJP-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 4.7515

PSA 127.49

MR 85.6344

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.14089

PM7_Total_Energy_ev -4953.10479

PM7_Electronic_Energy_ev -32703.33497

PM7_Dipole_Debye 6.32302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev -1.394

PM7_COSMO_Area_square_ang 351.75

PM7_COSMO_Volue_cubic_ang 395.04

PM7_Electron_Affinity_ev 1.394

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -5.4535

PM7_Electronigativity_ev 5.4535

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 3.6630942542184997

OPENEYE_Name 4-[2-(2-methylthiazol-4-yl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide

SMILES c1cc(ccc1n2cc(nc2c3csc(n3)C)C(F)(F)F)S(=O)(=O)N

Canonical_SMILES Cc1scc(n1)c1nc(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F

InChI 1/C14H11F3N4O2S2/c1-8-19-11(7-24-8)13-20-12(14(15,16)17)6-21(13)9-2-4-10(5-3-9)25(18,22)23/h2-7H,1H3,(H2,18,22,23)/f/h18H2

InChI_3D 1S/C14H11F3N4O2S2/c1-8-19-11(7-24-8)13-20-12(14(15,16)17)6-21(13)9-2-4-10(5-3-9)25(18,22)23/h2-7H,1H3,(H2,18,22,23)

AuxInfo 1/1/N:13,1,2,3,4,5,6,12,7,8,9,10,11,14,21,22,23,18,15,16,17,19,20,24,25/E:(2,3)(4,5)(15,16,17)(22,23)/F:m/E:m/CRV:25.6/rA:36nCCCCCCCCCCCCCCNNNNOOFFFSSHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;d5;s9;;s12;s10;s9d12;s10d11;s5s7s11;;;;s14;s14;s14;s6s12;s8s18d19d20;s1;s2;s3;s4;s5;s6;s13;s13;s13;s18;s18;/rC:-.0637,2.8369,0;1.6713,2.8395,0;-.0653,3.8421,0;1.6697,3.8447,0;;3.3801,-.28,0;.8045,2.3407,0;.8015,4.3511,0;2.5711,.3078,0;.3065,-.9519,0;1.6196,0,0;3.8847,1.2589,0;4.4735,2.0672,0;-.2824,-1.7601,0;2.883,1.2593,0;1.3079,-.9519,0;.8072,.5907,0;.7984,6.3511,0;-.2001,5.3496,0;1.7999,5.3526,0;.5259,-2.349,0;-1.0906,-1.1713,0;-.8712,-2.5684,0;4.1929,.303,0;.7999,5.3511,0;-.496,2.5856,0;2.1043,2.5896,0;-.4994,4.0901,0;2.1031,4.0941,0;-.4756,.1543,0;3.3786,-.78,0;4.8777,1.7728,0;4.0694,2.3616,0;4.768,2.4713,0;.365,6.6004,0;1.231,6.6018,0;

Duplicates CHEMBL109143_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109143_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109143_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109143_p0.sdf

Formula	C₁₄H₁₁F₃N₄O₂S₂
MW	388.39
InChIKey	QKBNYDSLPAUAJP-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	4.7515
PSA	127.49
MR	85.6344
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.14089
PM7_Total_Energy_ev	-4953.10479
PM7_Electronic_Energy_ev	-32703.33497
PM7_Dipole_Debye	6.32302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	-1.394
PM7_COSMO_Area_square_ang	351.75
PM7_COSMO_Volue_cubic_ang	395.04
PM7_Electron_Affinity_ev	1.394
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-5.4535
PM7_Electronigativity_ev	5.4535
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	3.6630942542184997
OPENEYE_Name	4-[2-(2-methylthiazol-4-yl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1n2cc(nc2c3csc(n3)C)C(F)(F)F)S(=O)(=O)N
Canonical_SMILES	Cc1scc(n1)c1nc(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
InChI	1/C14H11F3N4O2S2/c1-8-19-11(7-24-8)13-20-12(14(15,16)17)6-21(13)9-2-4-10(5-3-9)25(18,22)23/h2-7H,1H3,(H2,18,22,23)/f/h18H2
InChI_3D	1S/C14H11F3N4O2S2/c1-8-19-11(7-24-8)13-20-12(14(15,16)17)6-21(13)9-2-4-10(5-3-9)25(18,22)23/h2-7H,1H3,(H2,18,22,23)
AuxInfo	1/1/N:13,1,2,3,4,5,6,12,7,8,9,10,11,14,21,22,23,18,15,16,17,19,20,24,25/E:(2,3)(4,5)(15,16,17)(22,23)/F:m/E:m/CRV:25.6/rA:36nCCCCCCCCCCCCCCNNNNOOFFFSSHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;d5;s9;;s12;s10;s9d12;s10d11;s5s7s11;;;;s14;s14;s14;s6s12;s8s18d19d20;s1;s2;s3;s4;s5;s6;s13;s13;s13;s18;s18;/rC:-.0637,2.8369,0;1.6713,2.8395,0;-.0653,3.8421,0;1.6697,3.8447,0;;3.3801,-.28,0;.8045,2.3407,0;.8015,4.3511,0;2.5711,.3078,0;.3065,-.9519,0;1.6196,0,0;3.8847,1.2589,0;4.4735,2.0672,0;-.2824,-1.7601,0;2.883,1.2593,0;1.3079,-.9519,0;.8072,.5907,0;.7984,6.3511,0;-.2001,5.3496,0;1.7999,5.3526,0;.5259,-2.349,0;-1.0906,-1.1713,0;-.8712,-2.5684,0;4.1929,.303,0;.7999,5.3511,0;-.496,2.5856,0;2.1043,2.5896,0;-.4994,4.0901,0;2.1031,4.0941,0;-.4756,.1543,0;3.3786,-.78,0;4.8777,1.7728,0;4.0694,2.3616,0;4.768,2.4713,0;.365,6.6004,0;1.231,6.6018,0;
Duplicates	CHEMBL109143_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109143_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109143_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109143_p0.sdf