CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109017_p0 (9663)

Formula C₁₄H₁₁F₃N₄O₂S₂

MW 388.39

InChIKey NCQAPPLITRJWMF-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 -128.93858

PM7_Total_Energy_ev -4953.17825

PM7_Electronic_Energy_ev -32761.0605

PM7_Dipole_Debye 5.35897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.462

PM7_LUMO_Energy_ev -1.589

PM7_COSMO_Area_square_ang 351

PM7_COSMO_Volue_cubic_ang 392.26

PM7_Electron_Affinity_ev 1.589

PM7_Ionization_Energy_ev 9.462

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -5.5255

PM7_Electronigativity_ev 5.5255

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 3.877956338117617

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

SMILES c1cc(ccc1n2cc(nc2c3nc(cs3)C)C(F)(F)F)S(=O)(=O)N

Canonical_SMILES Cc1csc(n1)c1nc(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F

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

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

AuxInfo 1/1/N:13,1,2,3,4,5,6,10,7,8,9,11,12,14,21,22,23,18,16,15,17,19,20,24,25/E:(2,3)(4,5)(15,16,17)(22,23)/F:m/E:m/CRV:25.6/rA:36nCCCCCCCCCCCCCCNNNNOOFFFSSHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;d6;;s11;s10;s9;s9d11;s10d12;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;;3.8839,1.2562,0;.8045,2.3407,0;.8015,4.3511,0;.3065,-.9519,0;4.1929,.3052,0;1.6196,0,0;2.5711,.3078,0;5.1435,-.0051,0;-.2824,-1.7601,0;1.3079,-.9519,0;3.3812,-.2813,0;.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;2.8836,1.2623,0;.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;4.179,1.6599,0;4.9884,-.4804,0;5.2987,.4702,0;5.6189,-.1603,0;.365,6.6004,0;1.231,6.6018,0;

Duplicates CHEMBL109017_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109017_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109017_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109017_p0.sdf

Formula	C₁₄H₁₁F₃N₄O₂S₂
MW	388.39
InChIKey	NCQAPPLITRJWMF-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	-128.93858
PM7_Total_Energy_ev	-4953.17825
PM7_Electronic_Energy_ev	-32761.0605
PM7_Dipole_Debye	5.35897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.462
PM7_LUMO_Energy_ev	-1.589
PM7_COSMO_Area_square_ang	351
PM7_COSMO_Volue_cubic_ang	392.26
PM7_Electron_Affinity_ev	1.589
PM7_Ionization_Energy_ev	9.462
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-5.5255
PM7_Electronigativity_ev	5.5255
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	3.877956338117617
OPENEYE_Name	4-[2-(4-methylthiazol-2-yl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1n2cc(nc2c3nc(cs3)C)C(F)(F)F)S(=O)(=O)N
Canonical_SMILES	Cc1csc(n1)c1nc(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
InChI	1/C14H11F3N4O2S2/c1-8-7-24-13(19-8)12-20-11(14(15,16)17)6-21(12)9-2-4-10(5-3-9)25(18,22)23/h2-7H,1H3,(H2,18,22,23)/f/h18H2
InChI_3D	1S/C14H11F3N4O2S2/c1-8-7-24-13(19-8)12-20-11(14(15,16)17)6-21(12)9-2-4-10(5-3-9)25(18,22)23/h2-7H,1H3,(H2,18,22,23)
AuxInfo	1/1/N:13,1,2,3,4,5,6,10,7,8,9,11,12,14,21,22,23,18,16,15,17,19,20,24,25/E:(2,3)(4,5)(15,16,17)(22,23)/F:m/E:m/CRV:25.6/rA:36nCCCCCCCCCCCCCCNNNNOOFFFSSHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;d6;;s11;s10;s9;s9d11;s10d12;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;;3.8839,1.2562,0;.8045,2.3407,0;.8015,4.3511,0;.3065,-.9519,0;4.1929,.3052,0;1.6196,0,0;2.5711,.3078,0;5.1435,-.0051,0;-.2824,-1.7601,0;1.3079,-.9519,0;3.3812,-.2813,0;.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;2.8836,1.2623,0;.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;4.179,1.6599,0;4.9884,-.4804,0;5.2987,.4702,0;5.6189,-.1603,0;.365,6.6004,0;1.231,6.6018,0;
Duplicates	CHEMBL109017_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109017_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109017_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109017_p0.sdf