CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110741_t0 (11624)

Formula C₁₃H₁₃F₃N₂O

MW 270.26

InChIKey UJRMPCVZUVBNJA-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.4401

PSA 37.91

MR 64.1827

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.01522

PM7_Total_Energy_ev -3836.87398

PM7_Electronic_Energy_ev -22046.0376

PM7_Dipole_Debye 4.59312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 286.14

PM7_COSMO_Volue_cubic_ang 303.77

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 8.949

PM7_Global_Hardness_ev 4.4745

PM7_Global_Softness_ev 0.22348865795060902

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -1.118625

PM7_Electrophilicity_ev 2.841301402391329

OPENEYE_Name 4-[3-[2-(trifluoromethyl)phenoxy]propyl]-1~{H}-imidazole

SMILES c1ccc(c(c1)C(F)(F)F)OCCCc2c[nH]cn2

Canonical_SMILES FC(c1ccccc1OCCCc1c[nH]cn1)(F)F

InChI 1/C13H13F3N2O/c14-13(15,16)11-5-1-2-6-12(11)19-7-3-4-10-8-17-9-18-10/h1-2,5-6,8-9H,3-4,7H2,(H,17,18)/f/h17H

InChI_3D 1S/C13H13F3N2O/c14-13(15,16)11-5-1-2-6-12(11)19-7-3-4-10-8-17-9-18-10/h1-2,5-6,8-9H,3-4,7H2,(H,17,18)

AuxInfo 1/1/N:1,2,11,10,3,4,12,5,6,9,7,8,13,17,18,19,15,14,16/E:(14,15,16)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s9;s10;s11;s7;d6s9;s5s6;s8s12;s13;s13;s13;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s15;/rC:-5.0424,-3.8662,0;-4.4559,-3.0562,0;-4.6395,-4.7815,0;-3.4563,-3.1626,0;;1.6196,0,0;-3.64,-4.8879,0;-3.0433,-4.079,0;.3065,-.9519,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-3.2372,-5.8032,0;1.3079,-.9519,0;.8072,.5907,0;-2.0489,-4.1848,0;-2.3219,-5.4003,0;-4.1524,-6.206,0;-2.8343,-6.7184,0;-5.5396,-3.8133,0;-4.6593,-2.5995,0;-4.9346,-5.1852,0;-3.1631,-2.7576,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;.8064,1.0907,0;

Duplicates CHEMBL110741_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110741_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110741_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110741_t0.sdf

Formula	C₁₃H₁₃F₃N₂O
MW	270.26
InChIKey	UJRMPCVZUVBNJA-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.4401
PSA	37.91
MR	64.1827
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.01522
PM7_Total_Energy_ev	-3836.87398
PM7_Electronic_Energy_ev	-22046.0376
PM7_Dipole_Debye	4.59312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	286.14
PM7_COSMO_Volue_cubic_ang	303.77
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	8.949
PM7_Global_Hardness_ev	4.4745
PM7_Global_Softness_ev	0.22348865795060902
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-1.118625
PM7_Electrophilicity_ev	2.841301402391329
OPENEYE_Name	4-[3-[2-(trifluoromethyl)phenoxy]propyl]-1~{H}-imidazole
SMILES	c1ccc(c(c1)C(F)(F)F)OCCCc2c[nH]cn2
Canonical_SMILES	FC(c1ccccc1OCCCc1c[nH]cn1)(F)F
InChI	1/C13H13F3N2O/c14-13(15,16)11-5-1-2-6-12(11)19-7-3-4-10-8-17-9-18-10/h1-2,5-6,8-9H,3-4,7H2,(H,17,18)/f/h17H
InChI_3D	1S/C13H13F3N2O/c14-13(15,16)11-5-1-2-6-12(11)19-7-3-4-10-8-17-9-18-10/h1-2,5-6,8-9H,3-4,7H2,(H,17,18)
AuxInfo	1/1/N:1,2,11,10,3,4,12,5,6,9,7,8,13,17,18,19,15,14,16/E:(14,15,16)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s9;s10;s11;s7;d6s9;s5s6;s8s12;s13;s13;s13;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s15;/rC:-5.0424,-3.8662,0;-4.4559,-3.0562,0;-4.6395,-4.7815,0;-3.4563,-3.1626,0;;1.6196,0,0;-3.64,-4.8879,0;-3.0433,-4.079,0;.3065,-.9519,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-3.2372,-5.8032,0;1.3079,-.9519,0;.8072,.5907,0;-2.0489,-4.1848,0;-2.3219,-5.4003,0;-4.1524,-6.206,0;-2.8343,-6.7184,0;-5.5396,-3.8133,0;-4.6593,-2.5995,0;-4.9346,-5.1852,0;-3.1631,-2.7576,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;.8064,1.0907,0;
Duplicates	CHEMBL110741_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110741_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110741_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110741_t0.sdf