CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110331_p0 (11166)

Formula C₁₆H₁₃F₃N₄O₂S

MW 382.36

InChIKey MDPLMYQXEDAJJV-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

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 2.54

logP 4.69

PSA 99.25

MR 87.7574

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.38096

PM7_Total_Energy_ev -5049.27938

PM7_Electronic_Energy_ev -34548.21551

PM7_Dipole_Debye 6.31662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.813

PM7_LUMO_Energy_ev -1.412

PM7_COSMO_Area_square_ang 351.83

PM7_COSMO_Volue_cubic_ang 400.08

PM7_Electron_Affinity_ev 1.412

PM7_Ionization_Energy_ev 9.813

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -5.6125

PM7_Electronigativity_ev 5.6125

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 3.749572223544816

OPENEYE_Name 4-[2-(6-methyl-2-pyridyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide

SMILES c1cc(nc(c1)C)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F

Canonical_SMILES Cc1cccc(n1)c1nc(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F

InChI 1/C16H13F3N4O2S/c1-10-3-2-4-13(21-10)15-22-14(16(17,18)19)9-23(15)11-5-7-12(8-6-11)26(20,24)25/h2-9H,1H3,(H2,20,24,25)/f/h20H2

InChI_3D 1S/C16H13F3N4O2S/c1-10-3-2-4-13(21-10)15-22-14(16(17,18)19)9-23(15)11-5-7-12(8-6-11)26(20,24)25/h2-9H,1H3,(H2,20,24,25)

AuxInfo 1/1/N:15,1,7,6,2,3,4,5,8,12,9,10,11,13,14,16,23,24,25,20,17,18,19,21,22,26/E:(5,6)(7,8)(17,18,19)(24,25)/F:m/E:m/CRV:26.6/rA:39nCCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6;d7;d8;s11;s12;s13;d11s12;s13d14;s8s9s14;;;;s16;s16;s16;s10s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s20;s20;/rC:;-.8033,3.7389,0;-1.9717,5.0215,0;-.0602,4.4159,0;-1.2286,5.6985,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,3.5722,0;-1.7553,4.0452,0;-.2691,5.3991,0;-.8675,1.5027,0;.8675,1.5027,0;-3.9731,2.7053,0;-2.3856,2.3732,0;2.3856,2.3732,0;-4.9673,2.5979,0;0,2.0104,0;-3.2998,1.964,0;-2.4945,3.3718,0;1.2094,6.7459,0;1.1436,5.3333,0;-.2033,6.8117,0;-4.8598,1.6036,0;-5.0748,3.5921,0;-5.9615,2.4904,0;.4702,6.0725,0;0,-.5,0;-.6972,3.2503,0;-2.4483,5.1726,0;.4158,4.2627,0;-1.3368,6.1866,0;-1.3001,.2469,0;1.3001,.2469,0;-3.68,4.028,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.6858,6.5942,0;1.1026,7.2344,0;

Duplicates CHEMBL110331_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110331_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110331_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110331_p0.sdf

Formula	C₁₆H₁₃F₃N₄O₂S
MW	382.36
InChIKey	MDPLMYQXEDAJJV-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
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	2.54
logP	4.69
PSA	99.25
MR	87.7574
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.38096
PM7_Total_Energy_ev	-5049.27938
PM7_Electronic_Energy_ev	-34548.21551
PM7_Dipole_Debye	6.31662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.813
PM7_LUMO_Energy_ev	-1.412
PM7_COSMO_Area_square_ang	351.83
PM7_COSMO_Volue_cubic_ang	400.08
PM7_Electron_Affinity_ev	1.412
PM7_Ionization_Energy_ev	9.813
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-5.6125
PM7_Electronigativity_ev	5.6125
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	3.749572223544816
OPENEYE_Name	4-[2-(6-methyl-2-pyridyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
SMILES	c1cc(nc(c1)C)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F
Canonical_SMILES	Cc1cccc(n1)c1nc(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
InChI	1/C16H13F3N4O2S/c1-10-3-2-4-13(21-10)15-22-14(16(17,18)19)9-23(15)11-5-7-12(8-6-11)26(20,24)25/h2-9H,1H3,(H2,20,24,25)/f/h20H2
InChI_3D	1S/C16H13F3N4O2S/c1-10-3-2-4-13(21-10)15-22-14(16(17,18)19)9-23(15)11-5-7-12(8-6-11)26(20,24)25/h2-9H,1H3,(H2,20,24,25)
AuxInfo	1/1/N:15,1,7,6,2,3,4,5,8,12,9,10,11,13,14,16,23,24,25,20,17,18,19,21,22,26/E:(5,6)(7,8)(17,18,19)(24,25)/F:m/E:m/CRV:26.6/rA:39nCCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6;d7;d8;s11;s12;s13;d11s12;s13d14;s8s9s14;;;;s16;s16;s16;s10s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s20;s20;/rC:;-.8033,3.7389,0;-1.9717,5.0215,0;-.0602,4.4159,0;-1.2286,5.6985,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,3.5722,0;-1.7553,4.0452,0;-.2691,5.3991,0;-.8675,1.5027,0;.8675,1.5027,0;-3.9731,2.7053,0;-2.3856,2.3732,0;2.3856,2.3732,0;-4.9673,2.5979,0;0,2.0104,0;-3.2998,1.964,0;-2.4945,3.3718,0;1.2094,6.7459,0;1.1436,5.3333,0;-.2033,6.8117,0;-4.8598,1.6036,0;-5.0748,3.5921,0;-5.9615,2.4904,0;.4702,6.0725,0;0,-.5,0;-.6972,3.2503,0;-2.4483,5.1726,0;.4158,4.2627,0;-1.3368,6.1866,0;-1.3001,.2469,0;1.3001,.2469,0;-3.68,4.028,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.6858,6.5942,0;1.1026,7.2344,0;
Duplicates	CHEMBL110331_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110331_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110331_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110331_p0.sdf