CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109017_p7 (9664)

Formula C₁₄H₁₂F₃N₄O₂S₂

MW 389.39

InChIKey NCQAPPLITRJWMF-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 28.61743

PM7_Total_Energy_ev -4959.66062

PM7_Electronic_Energy_ev -33183.57621

PM7_Dipole_Debye 8.88743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.068

PM7_LUMO_Energy_ev -5.463

PM7_COSMO_Area_square_ang 351.03

PM7_COSMO_Volue_cubic_ang 395.97

PM7_Electron_Affinity_ev 5.463

PM7_Ionization_Energy_ev 13.068

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -9.2655

PM7_Electronigativity_ev 9.2655

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 11.288558875739644

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

SMILES c1cc(ccc1n2cc([nH+]c2c3nc(cs3)C)C(F)(F)F)S(=O)(=O)N

Canonical_SMILES Cc1csc(n1)c1[nH]c(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)/p+1/fC14H12F3N4O2S2/h20H,18H2/q+1

InChI_3D 1S/C14H12F3N4O2S2/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/h2-7,20H,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:37nCCCCCCCCCCCCCCN+NNNOOFFFSSHHHHHHHHHHHH/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;s15;/rC:3.0228,-1.3107,0;1.618,-2.3289,0;3.6127,-2.1246,0;2.2079,-3.1428,0;;3.8842,1.2597,0;2.0284,-1.417,0;3.2082,-3.0448,0;-.3065,.9519,0;3.5777,2.2116,0;1.3131,.9519,0;2.2646,1.2597,0;4.1665,3.0198,0;-1.2577,1.2606,0;.5007,1.5426,0;2.5763,2.2116,0;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;3.077,.669,0;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;4.3598,1.1053,0;3.7624,3.3142,0;4.5706,2.7254,0;4.461,3.4239,0;4.8793,-4.6124,0;4.1781,-5.1207,0;.4999,2.0426,0;

Duplicates CHEMBL109017_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109017_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109017_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109017_p7.sdf

Formula	C₁₄H₁₂F₃N₄O₂S₂
MW	389.39
InChIKey	NCQAPPLITRJWMF-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	28.61743
PM7_Total_Energy_ev	-4959.66062
PM7_Electronic_Energy_ev	-33183.57621
PM7_Dipole_Debye	8.88743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.068
PM7_LUMO_Energy_ev	-5.463
PM7_COSMO_Area_square_ang	351.03
PM7_COSMO_Volue_cubic_ang	395.97
PM7_Electron_Affinity_ev	5.463
PM7_Ionization_Energy_ev	13.068
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-9.2655
PM7_Electronigativity_ev	9.2655
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	11.288558875739644
OPENEYE_Name	4-[2-(4-methylthiazol-2-yl)-4-(trifluoromethyl)imidazol-3-ium-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1n2cc([nH+]c2c3nc(cs3)C)C(F)(F)F)S(=O)(=O)N
Canonical_SMILES	Cc1csc(n1)c1[nH]c(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)/p+1/fC14H12F3N4O2S2/h20H,18H2/q+1
InChI_3D	1S/C14H12F3N4O2S2/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/h2-7,20H,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:37nCCCCCCCCCCCCCCN+NNNOOFFFSSHHHHHHHHHHHH/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;s15;/rC:3.0228,-1.3107,0;1.618,-2.3289,0;3.6127,-2.1246,0;2.2079,-3.1428,0;;3.8842,1.2597,0;2.0284,-1.417,0;3.2082,-3.0448,0;-.3065,.9519,0;3.5777,2.2116,0;1.3131,.9519,0;2.2646,1.2597,0;4.1665,3.0198,0;-1.2577,1.2606,0;.5007,1.5426,0;2.5763,2.2116,0;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;3.077,.669,0;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;4.3598,1.1053,0;3.7624,3.3142,0;4.5706,2.7254,0;4.461,3.4239,0;4.8793,-4.6124,0;4.1781,-5.1207,0;.4999,2.0426,0;
Duplicates	CHEMBL109017_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109017_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109017_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109017_p7.sdf