CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110741_t1 (11625)

Formula C₁₃H₁₃F₃N₂O

MW 270.26

InChIKey UJRMPCVZUVBNJA-GPQMBLKYNA-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 -145.15578

PM7_Total_Energy_ev -3836.87793

PM7_Electronic_Energy_ev -22081.20989

PM7_Dipole_Debye 6.33988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 286.57

PM7_COSMO_Volue_cubic_ang 306.26

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 8.842

PM7_Global_Hardness_ev 4.421

PM7_Global_Softness_ev 0.2261931689662972

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -1.10525

PM7_Electrophilicity_ev 2.9717118299027367

OPENEYE_Name 5-[3-[2-(trifluoromethyl)phenoxy]propyl]-1~{H}-imidazole

SMILES c1ccc(c(c1)C(F)(F)F)OCCCc2cnc[nH]2

Canonical_SMILES FC(c1ccccc1OCCCc1cnc[nH]1)(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/h18H

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;s6s9;s5d6;s8s12;s13;s13;s13;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s14;/rC:-4.7382,5.1309,0;-3.7861,4.825,0;-5.4831,4.4636,0;-3.5768,3.8418,0;;1.3131,.9519,0;-5.2737,3.4804,0;-4.3195,3.1646,0;-.3065,.9519,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-6.0186,2.8132,0;.5007,1.5426,0;1.0014,0,0;-4.1112,2.1865,0;-5.3514,2.0684,0;-6.6858,3.5581,0;-6.7634,2.146,0;-4.8424,5.6199,0;-3.4152,5.1602,0;-5.9584,4.6186,0;-3.1007,3.6889,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;

Duplicates CHEMBL110741_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110741_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110741_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110741_t1.sdf

Formula	C₁₃H₁₃F₃N₂O
MW	270.26
InChIKey	UJRMPCVZUVBNJA-GPQMBLKYNA-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	-145.15578
PM7_Total_Energy_ev	-3836.87793
PM7_Electronic_Energy_ev	-22081.20989
PM7_Dipole_Debye	6.33988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	286.57
PM7_COSMO_Volue_cubic_ang	306.26
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	8.842
PM7_Global_Hardness_ev	4.421
PM7_Global_Softness_ev	0.2261931689662972
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-1.10525
PM7_Electrophilicity_ev	2.9717118299027367
OPENEYE_Name	5-[3-[2-(trifluoromethyl)phenoxy]propyl]-1~{H}-imidazole
SMILES	c1ccc(c(c1)C(F)(F)F)OCCCc2cnc[nH]2
Canonical_SMILES	FC(c1ccccc1OCCCc1cnc[nH]1)(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/h18H
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;s6s9;s5d6;s8s12;s13;s13;s13;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s14;/rC:-4.7382,5.1309,0;-3.7861,4.825,0;-5.4831,4.4636,0;-3.5768,3.8418,0;;1.3131,.9519,0;-5.2737,3.4804,0;-4.3195,3.1646,0;-.3065,.9519,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-6.0186,2.8132,0;.5007,1.5426,0;1.0014,0,0;-4.1112,2.1865,0;-5.3514,2.0684,0;-6.6858,3.5581,0;-6.7634,2.146,0;-4.8424,5.6199,0;-3.4152,5.1602,0;-5.9584,4.6186,0;-3.1007,3.6889,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;
Duplicates	CHEMBL110741_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110741_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110741_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110741_t1.sdf