CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109143_p7 (9804)

Formula C₁₄H₁₂F₃N₄O₂S₂

MW 389.39

InChIKey QKBNYDSLPAUAJP-YTUWIKDZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 4.9657

PSA 130.39

MR 86.5971

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.09266

PM7_Total_Energy_ev -4959.89947

PM7_Electronic_Energy_ev -33208.2536

PM7_Dipole_Debye 9.30127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.068

PM7_LUMO_Energy_ev -5.174

PM7_COSMO_Area_square_ang 349.9

PM7_COSMO_Volue_cubic_ang 399.89

PM7_Electron_Affinity_ev 5.174

PM7_Ionization_Energy_ev 13.068

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -9.121

PM7_Electronigativity_ev 9.121

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 10.538718140359768

OPENEYE_Name 4-[2-(2-methylthiazol-4-yl)-4-(trifluoromethyl)imidazol-3-ium-1-yl]benzenesulfonamide

SMILES c1cc(ccc1n2cc([nH+]c2c3csc(n3)C)C(F)(F)F)S(=O)(=O)N

Canonical_SMILES Cc1scc(n1)c1[nH]c(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)/p+1/fC14H12F3N4O2S2/h20H,18H2/q+1

InChI_3D 1S/C14H12F3N4O2S2/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/h2-7,20H,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:37nCCCCCCCCCCCCCCNN+NNOOFFFSSHHHHHHHHHHHH/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;s16;/rC:3.0228,-1.3107,0;1.618,-2.3289,0;3.6127,-2.1246,0;2.2079,-3.1428,0;;2.5761,2.2099,0;2.0284,-1.417,0;3.2082,-3.0448,0;2.2646,1.2597,0;-.3065,.9519,0;1.3131,.9519,0;3.8864,1.2579,0;5.55,.7149,0;-1.2577,1.2606,0;3.0747,.671,0;.5007,1.5426,0;1.0014,0,0;4.3819,-4.6641,0;4.6048,-3.2676,0;2.9854,-4.4413,0;-1.5663,.3094,0;-.949,2.2117,0;-2.2089,1.5692,0;3.5764,2.2133,0;3.7951,-3.8544,0;3.226,-.8538,0;1.1206,-2.3799,0;4.1099,-2.0714,0;2.0026,-3.5987,0;-.2944,-.4041,0;2.2821,2.6143,0;5.7052,1.1903,0;5.3949,.2396,0;6.0254,.5598,0;4.8793,-4.6124,0;4.1781,-5.1207,0;.4999,2.0426,0;

Duplicates CHEMBL109143_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109143_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109143_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109143_p7.sdf

Formula	C₁₄H₁₂F₃N₄O₂S₂
MW	389.39
InChIKey	QKBNYDSLPAUAJP-YTUWIKDZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	4.9657
PSA	130.39
MR	86.5971
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.09266
PM7_Total_Energy_ev	-4959.89947
PM7_Electronic_Energy_ev	-33208.2536
PM7_Dipole_Debye	9.30127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.068
PM7_LUMO_Energy_ev	-5.174
PM7_COSMO_Area_square_ang	349.9
PM7_COSMO_Volue_cubic_ang	399.89
PM7_Electron_Affinity_ev	5.174
PM7_Ionization_Energy_ev	13.068
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-9.121
PM7_Electronigativity_ev	9.121
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	10.538718140359768
OPENEYE_Name	4-[2-(2-methylthiazol-4-yl)-4-(trifluoromethyl)imidazol-3-ium-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1n2cc([nH+]c2c3csc(n3)C)C(F)(F)F)S(=O)(=O)N
Canonical_SMILES	Cc1scc(n1)c1[nH]c(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)/p+1/fC14H12F3N4O2S2/h20H,18H2/q+1
InChI_3D	1S/C14H12F3N4O2S2/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/h2-7,20H,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:37nCCCCCCCCCCCCCCNN+NNOOFFFSSHHHHHHHHHHHH/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;s16;/rC:3.0228,-1.3107,0;1.618,-2.3289,0;3.6127,-2.1246,0;2.2079,-3.1428,0;;2.5761,2.2099,0;2.0284,-1.417,0;3.2082,-3.0448,0;2.2646,1.2597,0;-.3065,.9519,0;1.3131,.9519,0;3.8864,1.2579,0;5.55,.7149,0;-1.2577,1.2606,0;3.0747,.671,0;.5007,1.5426,0;1.0014,0,0;4.3819,-4.6641,0;4.6048,-3.2676,0;2.9854,-4.4413,0;-1.5663,.3094,0;-.949,2.2117,0;-2.2089,1.5692,0;3.5764,2.2133,0;3.7951,-3.8544,0;3.226,-.8538,0;1.1206,-2.3799,0;4.1099,-2.0714,0;2.0026,-3.5987,0;-.2944,-.4041,0;2.2821,2.6143,0;5.7052,1.1903,0;5.3949,.2396,0;6.0254,.5598,0;4.8793,-4.6124,0;4.1781,-5.1207,0;.4999,2.0426,0;
Duplicates	CHEMBL109143_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109143_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109143_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109143_p7.sdf