CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188787 (103078)

Formula C₁₁H₁₁F₃N₂O₂

MW 260.22

InChIKey LIAILJLSVRAGSM-YHSKDTNENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 2.4853

PSA 55.56

MR 60.3504

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.6805

PM7_Total_Energy_ev -3859.09027

PM7_Electronic_Energy_ev -21211.44658

PM7_Dipole_Debye 3.4151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 264.83

PM7_COSMO_Volue_cubic_ang 280.6

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -5.3065

PM7_Electronigativity_ev 5.3065

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 3.263291488005563

OPENEYE_Name 3-[3-(trifluoromethyl)phenoxy]azetidine-1-carboxamide

SMILES c1cc(cc(c1)OC2CN(C2)C(=O)N)C(F)(F)F

Canonical_SMILES NC(=O)N1CC(C1)Oc1cccc(c1)C(F)(F)F

InChI 1/C11H11F3N2O2/c12-11(13,14)7-2-1-3-8(4-7)18-9-5-16(6-9)10(15)17/h1-4,9H,5-6H2,(H2,15,17)/f/h15H2

InChI_3D 1S/C11H11F3N2O2/c12-11(13,14)7-2-1-3-8(4-7)18-9-5-16(6-9)10(15)17/h1-4,9H,5-6H2,(H2,15,17)

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,10,7,11,16,17,18,13,12,14,15/E:(5,6)(12,13,14)/F:m/E:m/rA:29nCCCCCCCCCCCNNOOFFFHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8s9;s5;s7s8s9;s7;d7;s6s10;s11;s11;s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s13;s13;/rC:-2.6176,-1.4918,0;-2.6198,-2.4919,0;-1.7445,-.9937,0;-.8847,-2.5006,0;-1.7578,-2.9988,0;-.8737,-1.4956,0;1.7157,1.6983,0;.0051,.9999,0;.9999,-.0051,0;;-1.7644,-3.9988,0;1.005,.9948,0;1.4618,2.6655,0;2.6803,1.4345,0;-.0051,-1,0;-.7644,-4.0053,0;-2.7643,-3.9922,0;-1.7709,-4.9988,0;-3.0497,-1.2403,0;-3.0541,-2.7397,0;-1.7435,-.4937,0;-.4537,-2.7541,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;.9795,2.7974,0;1.8172,3.0173,0;

Duplicates ChEBI188787

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188787.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188787.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188787.sdf

Formula	C₁₁H₁₁F₃N₂O₂
MW	260.22
InChIKey	LIAILJLSVRAGSM-YHSKDTNENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	2.4853
PSA	55.56
MR	60.3504
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.6805
PM7_Total_Energy_ev	-3859.09027
PM7_Electronic_Energy_ev	-21211.44658
PM7_Dipole_Debye	3.4151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	264.83
PM7_COSMO_Volue_cubic_ang	280.6
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-5.3065
PM7_Electronigativity_ev	5.3065
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	3.263291488005563
OPENEYE_Name	3-[3-(trifluoromethyl)phenoxy]azetidine-1-carboxamide
SMILES	c1cc(cc(c1)OC2CN(C2)C(=O)N)C(F)(F)F
Canonical_SMILES	NC(=O)N1CC(C1)Oc1cccc(c1)C(F)(F)F
InChI	1/C11H11F3N2O2/c12-11(13,14)7-2-1-3-8(4-7)18-9-5-16(6-9)10(15)17/h1-4,9H,5-6H2,(H2,15,17)/f/h15H2
InChI_3D	1S/C11H11F3N2O2/c12-11(13,14)7-2-1-3-8(4-7)18-9-5-16(6-9)10(15)17/h1-4,9H,5-6H2,(H2,15,17)
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,10,7,11,16,17,18,13,12,14,15/E:(5,6)(12,13,14)/F:m/E:m/rA:29nCCCCCCCCCCCNNOOFFFHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8s9;s5;s7s8s9;s7;d7;s6s10;s11;s11;s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s13;s13;/rC:-2.6176,-1.4918,0;-2.6198,-2.4919,0;-1.7445,-.9937,0;-.8847,-2.5006,0;-1.7578,-2.9988,0;-.8737,-1.4956,0;1.7157,1.6983,0;.0051,.9999,0;.9999,-.0051,0;;-1.7644,-3.9988,0;1.005,.9948,0;1.4618,2.6655,0;2.6803,1.4345,0;-.0051,-1,0;-.7644,-4.0053,0;-2.7643,-3.9922,0;-1.7709,-4.9988,0;-3.0497,-1.2403,0;-3.0541,-2.7397,0;-1.7435,-.4937,0;-.4537,-2.7541,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;.9795,2.7974,0;1.8172,3.0173,0;
Duplicates	ChEBI188787
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188787.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188787.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188787.sdf