CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107280 (7763)

Formula C₁₂H₁₂F₃NO

MW 243.23

InChIKey FCIHMGBPVMONLW-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 3

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 3.29

logP 3.2456

PSA 29.1

MR 58.9577

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.76304

PM7_Total_Energy_ev -3514.97829

PM7_Electronic_Energy_ev -18342.10526

PM7_Dipole_Debye 5.76044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.815

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 268.9

PM7_COSMO_Volue_cubic_ang 278.53

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 9.815

PM7_Energy_Gap_ev 8.753

PM7_Global_Hardness_ev 4.3765

PM7_Global_Softness_ev 0.22849308808408544

PM7_Chemical_Potential_ev -5.4385

PM7_Electronigativity_ev 5.4385

PM7_Back_Donation_Energy_ev -1.094125

PM7_Electrophilicity_ev 3.3791022792185537

OPENEYE_Name (~{E})-~{N}-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

SMILES c1cc(cc(c1)C(F)(F)F)C=CC(=O)NCC

Canonical_SMILES CCNC(=O)/C=C/c1cccc(c1)C(F)(F)F

InChI 1/C12H12F3NO/c1-2-16-11(17)7-6-9-4-3-5-10(8-9)12(13,14)15/h3-8H,2H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C12H12F3NO/c1-2-16-11(17)7-6-9-4-3-5-10(8-9)12(13,14)15/h3-8H,2H2,1H3,(H,16,17)/b7-6+

AuxInfo 1/1/N:10,11,1,2,3,7,8,4,5,6,9,12,15,16,17,13,14/E:(13,14,15)/F:m/E:m/rA:29nCCCCCCCCCCCCNOFFFHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;;s10;s6;s9s11;d9;s12;s12;s12;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;5.194,-2.0088,0;4.3287,-1.5075,0;0,3.0104,0;3.4634,-1.0063,0;4.3316,.4925,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.9434,-2.4414,0;5.4446,-1.5761,0;5.6266,-2.2594,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.03,-1.2556,0;

Duplicates CHEMBL107280

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107280.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107280.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107280.sdf

Formula	C₁₂H₁₂F₃NO
MW	243.23
InChIKey	FCIHMGBPVMONLW-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	3
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	3.29
logP	3.2456
PSA	29.1
MR	58.9577
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.76304
PM7_Total_Energy_ev	-3514.97829
PM7_Electronic_Energy_ev	-18342.10526
PM7_Dipole_Debye	5.76044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.815
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	268.9
PM7_COSMO_Volue_cubic_ang	278.53
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	9.815
PM7_Energy_Gap_ev	8.753
PM7_Global_Hardness_ev	4.3765
PM7_Global_Softness_ev	0.22849308808408544
PM7_Chemical_Potential_ev	-5.4385
PM7_Electronigativity_ev	5.4385
PM7_Back_Donation_Energy_ev	-1.094125
PM7_Electrophilicity_ev	3.3791022792185537
OPENEYE_Name	(~{E})-~{N}-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)C(F)(F)F)C=CC(=O)NCC
Canonical_SMILES	CCNC(=O)/C=C/c1cccc(c1)C(F)(F)F
InChI	1/C12H12F3NO/c1-2-16-11(17)7-6-9-4-3-5-10(8-9)12(13,14)15/h3-8H,2H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C12H12F3NO/c1-2-16-11(17)7-6-9-4-3-5-10(8-9)12(13,14)15/h3-8H,2H2,1H3,(H,16,17)/b7-6+
AuxInfo	1/1/N:10,11,1,2,3,7,8,4,5,6,9,12,15,16,17,13,14/E:(13,14,15)/F:m/E:m/rA:29nCCCCCCCCCCCCNOFFFHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;;s10;s6;s9s11;d9;s12;s12;s12;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;5.194,-2.0088,0;4.3287,-1.5075,0;0,3.0104,0;3.4634,-1.0063,0;4.3316,.4925,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.9434,-2.4414,0;5.4446,-1.5761,0;5.6266,-2.2594,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.03,-1.2556,0;
Duplicates	CHEMBL107280
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107280.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107280.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107280.sdf