CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110574_p0 (11434)

Formula C₁₇H₁₄F₃N₃O₂S

MW 381.38

InChIKey MWWZLHGYBXZQLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 4.7458

PSA 73.23

MR 89.857

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.59887

PM7_Total_Energy_ev -4999.51179

PM7_Electronic_Energy_ev -34621.10499

PM7_Dipole_Debye 6.44836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.026

PM7_LUMO_Energy_ev -1.528

PM7_COSMO_Area_square_ang 355.34

PM7_COSMO_Volue_cubic_ang 408.26

PM7_Electron_Affinity_ev 1.528

PM7_Ionization_Energy_ev 10.026

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -5.777

PM7_Electronigativity_ev 5.777

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 3.9272451164979993

OPENEYE_Name 2-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine

SMILES c1cc(c(nc1)C)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F

Canonical_SMILES Cc1ncccc1c1nc(cn1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F

InChI 1/C17H14F3N3O2S/c1-11-14(4-3-9-21-11)16-22-15(17(18,19)20)10-23(16)12-5-7-13(8-6-12)26(2,24)25/h3-10H,1-2H3

InChI_3D 1S/C17H14F3N3O2S/c1-11-14(4-3-9-21-11)16-22-15(17(18,19)20)10-23(16)12-5-7-13(8-6-12)26(2,24)25/h3-10H,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,4,5,6,7,8,13,10,11,9,12,14,17,23,24,25,18,19,20,21,22,26/E:(5,6)(7,8)(18,19,20)(24,25)/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;s3d4;s5d6;d8;d9;s9;s13;;s12;d7s13;s12d14;s8s10s14;;;s17;s17;s17;s11s16d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;;1.9562,-3.0261,0;.7935,-1.7384,0;1.2101,-3.6998,0;.0474,-2.4121,0;-.8675,1.5027,0;3.4654,-1.5834,0;.8675,.4975,0;1.7441,-2.0489,0;.2519,-3.3962,0;3.9678,-.7188,0;.8675,1.5027,0;2.3818,-.3797,0;2.3856,2.3732,0;-.3767,-5.3112,0;4.9624,-.6157,0;0,2.0104,0;3.2978,.0255,0;2.4863,-1.3787,0;-1.7171,-3.8268,0;-1.7891,-5.2392,0;4.8594,.379,0;5.0655,-1.6104,0;5.9571,-.5126,0;-1.0469,-4.569,0;-1.3001,.2469,0;0,-.5,0;2.4322,-3.1793,0;.6895,-1.2493,0;1.3162,-4.1884,0;-.4279,-2.2568,0;-1.3012,1.7514,0;3.6688,-2.0401,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.0056,-4.9761,0;-.7478,-5.6463,0;-.0416,-5.6823,0;

Duplicates CHEMBL110574_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110574_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110574_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110574_p0.sdf

Formula	C₁₇H₁₄F₃N₃O₂S
MW	381.38
InChIKey	MWWZLHGYBXZQLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	4.7458
PSA	73.23
MR	89.857
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.59887
PM7_Total_Energy_ev	-4999.51179
PM7_Electronic_Energy_ev	-34621.10499
PM7_Dipole_Debye	6.44836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.026
PM7_LUMO_Energy_ev	-1.528
PM7_COSMO_Area_square_ang	355.34
PM7_COSMO_Volue_cubic_ang	408.26
PM7_Electron_Affinity_ev	1.528
PM7_Ionization_Energy_ev	10.026
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-5.777
PM7_Electronigativity_ev	5.777
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	3.9272451164979993
OPENEYE_Name	2-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine
SMILES	c1cc(c(nc1)C)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F
Canonical_SMILES	Cc1ncccc1c1nc(cn1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F
InChI	1/C17H14F3N3O2S/c1-11-14(4-3-9-21-11)16-22-15(17(18,19)20)10-23(16)12-5-7-13(8-6-12)26(2,24)25/h3-10H,1-2H3
InChI_3D	1S/C17H14F3N3O2S/c1-11-14(4-3-9-21-11)16-22-15(17(18,19)20)10-23(16)12-5-7-13(8-6-12)26(2,24)25/h3-10H,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,6,7,8,13,10,11,9,12,14,17,23,24,25,18,19,20,21,22,26/E:(5,6)(7,8)(18,19,20)(24,25)/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;s3d4;s5d6;d8;d9;s9;s13;;s12;d7s13;s12d14;s8s10s14;;;s17;s17;s17;s11s16d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;;1.9562,-3.0261,0;.7935,-1.7384,0;1.2101,-3.6998,0;.0474,-2.4121,0;-.8675,1.5027,0;3.4654,-1.5834,0;.8675,.4975,0;1.7441,-2.0489,0;.2519,-3.3962,0;3.9678,-.7188,0;.8675,1.5027,0;2.3818,-.3797,0;2.3856,2.3732,0;-.3767,-5.3112,0;4.9624,-.6157,0;0,2.0104,0;3.2978,.0255,0;2.4863,-1.3787,0;-1.7171,-3.8268,0;-1.7891,-5.2392,0;4.8594,.379,0;5.0655,-1.6104,0;5.9571,-.5126,0;-1.0469,-4.569,0;-1.3001,.2469,0;0,-.5,0;2.4322,-3.1793,0;.6895,-1.2493,0;1.3162,-4.1884,0;-.4279,-2.2568,0;-1.3012,1.7514,0;3.6688,-2.0401,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.0056,-4.9761,0;-.7478,-5.6463,0;-.0416,-5.6823,0;
Duplicates	CHEMBL110574_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110574_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110574_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110574_p0.sdf