CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109498_t1 (10201)

Formula C₁₄H₁₅F₃N₂

MW 268.29

InChIKey BEIQLZSLCJDKHP-LILDFLRNNA-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 -118.99288

PM7_Total_Energy_ev -3691.99389

PM7_Electronic_Energy_ev -21028.47774

PM7_Dipole_Debye 1.16866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 299.49

PM7_COSMO_Volue_cubic_ang 317.85

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 8.758

PM7_Global_Hardness_ev 4.379

PM7_Global_Softness_ev 0.2283626398721169

PM7_Chemical_Potential_ev -5.109

PM7_Electronigativity_ev 5.109

PM7_Back_Donation_Energy_ev -1.09475

PM7_Electrophilicity_ev 2.9803472253939254

OPENEYE_Name 5-[4-[3-(trifluoromethyl)phenyl]butyl]-1~{H}-imidazole

SMILES c1cc(cc(c1)C(F)(F)F)CCCCc2cnc[nH]2

Canonical_SMILES FC(c1cccc(c1)CCCCc1cnc[nH]1)(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/h19H

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;s6s9;s5d6;s14;s14;s14;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:-6.7588,2.1313,0;-5.8063,1.8268,0;-6.9696,3.1142,0;-5.2732,3.478,0;;1.3131,.9519,0;-5.0624,2.4952,0;-6.2279,3.7925,0;-.3065,.9519,0;-4.1112,2.1865,0;-1.2577,1.2606,0;-3.16,1.8779,0;-2.2089,1.5692,0;-6.4376,4.7703,0;.5007,1.5426,0;1.0014,0,0;-7.4153,4.5605,0;-5.4598,4.98,0;-6.6473,5.748,0;-7.1293,1.7955,0;-5.7014,1.3379,0;-7.4459,3.2664,0;-4.9012,3.8122,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.9569,2.6621,0;-4.2655,1.7109,0;-1.412,.785,0;-1.1034,1.7361,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;

Duplicates CHEMBL109498_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109498_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109498_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109498_t1.sdf

Formula	C₁₄H₁₅F₃N₂
MW	268.29
InChIKey	BEIQLZSLCJDKHP-LILDFLRNNA-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	-118.99288
PM7_Total_Energy_ev	-3691.99389
PM7_Electronic_Energy_ev	-21028.47774
PM7_Dipole_Debye	1.16866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	299.49
PM7_COSMO_Volue_cubic_ang	317.85
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	8.758
PM7_Global_Hardness_ev	4.379
PM7_Global_Softness_ev	0.2283626398721169
PM7_Chemical_Potential_ev	-5.109
PM7_Electronigativity_ev	5.109
PM7_Back_Donation_Energy_ev	-1.09475
PM7_Electrophilicity_ev	2.9803472253939254
OPENEYE_Name	5-[4-[3-(trifluoromethyl)phenyl]butyl]-1~{H}-imidazole
SMILES	c1cc(cc(c1)C(F)(F)F)CCCCc2cnc[nH]2
Canonical_SMILES	FC(c1cccc(c1)CCCCc1cnc[nH]1)(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/h19H
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;s6s9;s5d6;s14;s14;s14;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:-6.7588,2.1313,0;-5.8063,1.8268,0;-6.9696,3.1142,0;-5.2732,3.478,0;;1.3131,.9519,0;-5.0624,2.4952,0;-6.2279,3.7925,0;-.3065,.9519,0;-4.1112,2.1865,0;-1.2577,1.2606,0;-3.16,1.8779,0;-2.2089,1.5692,0;-6.4376,4.7703,0;.5007,1.5426,0;1.0014,0,0;-7.4153,4.5605,0;-5.4598,4.98,0;-6.6473,5.748,0;-7.1293,1.7955,0;-5.7014,1.3379,0;-7.4459,3.2664,0;-4.9012,3.8122,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.9569,2.6621,0;-4.2655,1.7109,0;-1.412,.785,0;-1.1034,1.7361,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;
Duplicates	CHEMBL109498_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109498_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109498_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109498_t1.sdf