CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109498_t0 (10200)

Formula C₁₄H₁₅F₃N₂

MW 268.29

InChIKey BEIQLZSLCJDKHP-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.9939

PSA 28.68

MR 67.4637

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.36608

PM7_Total_Energy_ev -3691.96879

PM7_Electronic_Energy_ev -21003.74386

PM7_Dipole_Debye 7.46761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev -0.592

PM7_COSMO_Area_square_ang 298.82

PM7_COSMO_Volue_cubic_ang 316.03

PM7_Electron_Affinity_ev 0.592

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 8.899

PM7_Global_Hardness_ev 4.4495

PM7_Global_Softness_ev 0.2247443532981234

PM7_Chemical_Potential_ev -5.0415

PM7_Electronigativity_ev 5.0415

PM7_Back_Donation_Energy_ev -1.112375

PM7_Electrophilicity_ev 2.8561324025171366

OPENEYE_Name 4-[4-[3-(trifluoromethyl)phenyl]butyl]-1~{H}-imidazole

SMILES c1cc(cc(c1)C(F)(F)F)CCCCc2c[nH]cn2

Canonical_SMILES FC(c1cccc(c1)CCCCc1c[nH]cn1)(F)F

InChI 1/C14H15F3N2/c15-14(16,17)12-6-3-5-11(8-12)4-1-2-7-13-9-18-10-19-13/h3,5-6,8-10H,1-2,4,7H2,(H,18,19)/f/h18H

InChI_3D 1S/C14H15F3N2/c15-14(16,17)12-6-3-5-11(8-12)4-1-2-7-13-9-18-10-19-13/h3,5-6,8-10H,1-2,4,7H2,(H,18,19)

AuxInfo 1/1/N:12,13,1,10,2,3,11,4,5,6,7,8,9,14,17,18,19,16,15/E:(15,16,17)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNFFFHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5;s7;s9;s10;s11s12;s8;d6s9;s5s6;s14;s14;s14;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s16;/rC:-2.8189,-6.7186,0;-2.2336,-5.9078,0;-3.8186,-6.6137,0;-3.6375,-4.8881,0;;1.6196,0,0;-2.6378,-4.9931,0;-4.233,-5.6979,0;.3065,-.9519,0;-2.0489,-4.1848,0;-.2824,-1.7601,0;-1.4601,-3.3766,0;-.8712,-2.5684,0;-5.2275,-5.5935,0;1.3079,-.9519,0;.8072,.5907,0;-5.3319,-6.588,0;-5.1231,-4.5989,0;-6.2221,-5.4891,0;-2.6148,-7.1751,0;-1.7363,-5.96,0;-4.1113,-7.0191,0;-3.8396,-4.4308,0;-.4756,.1543,0;2.0953,.1539,0;-2.4531,-3.8904,0;-1.6448,-4.4793,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.8642,-3.0822,0;-1.056,-3.671,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;.8064,1.0907,0;

Duplicates CHEMBL109498_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109498_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109498_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109498_t0.sdf

Formula	C₁₄H₁₅F₃N₂
MW	268.29
InChIKey	BEIQLZSLCJDKHP-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.9939
PSA	28.68
MR	67.4637
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.36608
PM7_Total_Energy_ev	-3691.96879
PM7_Electronic_Energy_ev	-21003.74386
PM7_Dipole_Debye	7.46761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	-0.592
PM7_COSMO_Area_square_ang	298.82
PM7_COSMO_Volue_cubic_ang	316.03
PM7_Electron_Affinity_ev	0.592
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	8.899
PM7_Global_Hardness_ev	4.4495
PM7_Global_Softness_ev	0.2247443532981234
PM7_Chemical_Potential_ev	-5.0415
PM7_Electronigativity_ev	5.0415
PM7_Back_Donation_Energy_ev	-1.112375
PM7_Electrophilicity_ev	2.8561324025171366
OPENEYE_Name	4-[4-[3-(trifluoromethyl)phenyl]butyl]-1~{H}-imidazole
SMILES	c1cc(cc(c1)C(F)(F)F)CCCCc2c[nH]cn2
Canonical_SMILES	FC(c1cccc(c1)CCCCc1c[nH]cn1)(F)F
InChI	1/C14H15F3N2/c15-14(16,17)12-6-3-5-11(8-12)4-1-2-7-13-9-18-10-19-13/h3,5-6,8-10H,1-2,4,7H2,(H,18,19)/f/h18H
InChI_3D	1S/C14H15F3N2/c15-14(16,17)12-6-3-5-11(8-12)4-1-2-7-13-9-18-10-19-13/h3,5-6,8-10H,1-2,4,7H2,(H,18,19)
AuxInfo	1/1/N:12,13,1,10,2,3,11,4,5,6,7,8,9,14,17,18,19,16,15/E:(15,16,17)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNFFFHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5;s7;s9;s10;s11s12;s8;d6s9;s5s6;s14;s14;s14;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s16;/rC:-2.8189,-6.7186,0;-2.2336,-5.9078,0;-3.8186,-6.6137,0;-3.6375,-4.8881,0;;1.6196,0,0;-2.6378,-4.9931,0;-4.233,-5.6979,0;.3065,-.9519,0;-2.0489,-4.1848,0;-.2824,-1.7601,0;-1.4601,-3.3766,0;-.8712,-2.5684,0;-5.2275,-5.5935,0;1.3079,-.9519,0;.8072,.5907,0;-5.3319,-6.588,0;-5.1231,-4.5989,0;-6.2221,-5.4891,0;-2.6148,-7.1751,0;-1.7363,-5.96,0;-4.1113,-7.0191,0;-3.8396,-4.4308,0;-.4756,.1543,0;2.0953,.1539,0;-2.4531,-3.8904,0;-1.6448,-4.4793,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.8642,-3.0822,0;-1.056,-3.671,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;.8064,1.0907,0;
Duplicates	CHEMBL109498_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109498_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109498_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109498_t0.sdf