CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196605 (2539416)

Formula C₁₆H₁₄F₃N₃O₂S

MW 369.37

InChIKey KLUQLARNZLTQBV-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 4.2053

PSA 96.33

MR 88.5757

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.25268

PM7_Total_Energy_ev -4876.83694

PM7_Electronic_Energy_ev -31025.44067

PM7_Dipole_Debye 1.01159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 360

PM7_COSMO_Volue_cubic_ang 393.92

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 2.800570686540199

OPENEYE_Name 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfanyl]-3~{H}-benzimidazol-5-ol

SMILES c1cc(cc2c1nc([nH]2)SCc3c(c(ccn3)OCC(F)(F)F)C)O

Canonical_SMILES Oc1ccc2c(c1)[nH]c(n2)SCc1nccc(c1C)OCC(F)(F)F

InChI 1/C16H14F3N3O2S/c1-9-13(20-5-4-14(9)24-8-16(17,18)19)7-25-15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)/f/h22H

InChI_3D 1S/C16H14F3N3O2S/c1-9-13(20-5-4-14(9)24-8-16(17,18)19)7-25-15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)

AuxInfo 1/1/N:13,2,1,3,5,4,14,15,6,9,7,8,11,10,12,16,22,23,24,17,18,19,20,21,25/E:(17,18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHH/rB:d1;;;d3;;s1;s4d7;s2d4;s3d6;s6;;s6;s11;;s15;s5d11;s7d12;s8s12;s9;s10s15;s16;s16;s16;s12s14;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s19;s20;/rC:.868,-.4979,0;;6.2808,-2.9706,0;.868,1.5137,0;6.7859,-2.1016,0;4.7808,-2.0988,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;5.2808,-2.9649,0;5.2859,-1.2297,0;3.2858,.5022,0;3.7808,-2.0974,0;4.7859,-.3637,0;5.2758,-4.6969,0;5.7733,-5.5644,0;6.291,-1.2267,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8675,1.5033,0;4.7783,-3.8294,0;6.6408,-5.0669,0;4.9058,-6.0619,0;6.2708,-6.4318,0;4.2858,.5023,0;.8677,-.9979,0;-.4327,-.2506,0;6.5289,-3.4047,0;.868,2.0137,0;7.2859,-2.1045,0;3.7815,-1.5974,0;3.7801,-2.5974,0;3.2808,-2.0966,0;5.2188,-.1137,0;4.3529,-.6138,0;4.8421,-4.9456,0;5.7095,-4.4481,0;2.8483,1.7923,0;-1.2998,1.252,0;

Duplicates CHEMBL5196605

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196605.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196605.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196605.sdf

Formula	C₁₆H₁₄F₃N₃O₂S
MW	369.37
InChIKey	KLUQLARNZLTQBV-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	4.2053
PSA	96.33
MR	88.5757
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.25268
PM7_Total_Energy_ev	-4876.83694
PM7_Electronic_Energy_ev	-31025.44067
PM7_Dipole_Debye	1.01159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	360
PM7_COSMO_Volue_cubic_ang	393.92
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	2.800570686540199
OPENEYE_Name	2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfanyl]-3~{H}-benzimidazol-5-ol
SMILES	c1cc(cc2c1nc([nH]2)SCc3c(c(ccn3)OCC(F)(F)F)C)O
Canonical_SMILES	Oc1ccc2c(c1)[nH]c(n2)SCc1nccc(c1C)OCC(F)(F)F
InChI	1/C16H14F3N3O2S/c1-9-13(20-5-4-14(9)24-8-16(17,18)19)7-25-15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)/f/h22H
InChI_3D	1S/C16H14F3N3O2S/c1-9-13(20-5-4-14(9)24-8-16(17,18)19)7-25-15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)
AuxInfo	1/1/N:13,2,1,3,5,4,14,15,6,9,7,8,11,10,12,16,22,23,24,17,18,19,20,21,25/E:(17,18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHH/rB:d1;;;d3;;s1;s4d7;s2d4;s3d6;s6;;s6;s11;;s15;s5d11;s7d12;s8s12;s9;s10s15;s16;s16;s16;s12s14;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s19;s20;/rC:.868,-.4979,0;;6.2808,-2.9706,0;.868,1.5137,0;6.7859,-2.1016,0;4.7808,-2.0988,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;5.2808,-2.9649,0;5.2859,-1.2297,0;3.2858,.5022,0;3.7808,-2.0974,0;4.7859,-.3637,0;5.2758,-4.6969,0;5.7733,-5.5644,0;6.291,-1.2267,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8675,1.5033,0;4.7783,-3.8294,0;6.6408,-5.0669,0;4.9058,-6.0619,0;6.2708,-6.4318,0;4.2858,.5023,0;.8677,-.9979,0;-.4327,-.2506,0;6.5289,-3.4047,0;.868,2.0137,0;7.2859,-2.1045,0;3.7815,-1.5974,0;3.7801,-2.5974,0;3.2808,-2.0966,0;5.2188,-.1137,0;4.3529,-.6138,0;4.8421,-4.9456,0;5.7095,-4.4481,0;2.8483,1.7923,0;-1.2998,1.252,0;
Duplicates	CHEMBL5196605
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196605.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196605.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196605.sdf