CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107915 (8470)

Formula C₁₁H₁₀F₃NO

MW 229.21

InChIKey YEBIYCKHVHLBHN-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

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 2.9

logP 2.8555

PSA 29.1

MR 54.1507

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.8145

PM7_Total_Energy_ev -3364.93731

PM7_Electronic_Energy_ev -16774.73443

PM7_Dipole_Debye 5.78926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 250.18

PM7_COSMO_Volue_cubic_ang 256.08

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -5.4295

PM7_Electronigativity_ev 5.4295

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 3.384943190951889

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

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

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

InChI 1/C11H10F3NO/c1-15-10(16)6-5-8-3-2-4-9(7-8)11(12,13)14/h2-7H,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C11H10F3NO/c1-15-10(16)6-5-8-3-2-4-9(7-8)11(12,13)14/h2-7H,1H3,(H,15,16)/b6-5+

AuxInfo 1/1/N:10,1,2,3,7,8,4,5,6,9,11,14,15,16,12,13/E:(12,13,14)/F:m/E:m/rA:26nCCCCCCCCCCCNOFFFHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;;s6;s9s10;d9;s11;s11;s11;s1;s2;s3;s4;s7;s8;s10;s10;s10;s12;/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;5.1969,-.0088,0;0,3.0104,0;4.3316,.4925,0;3.4634,-1.0063,0;-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;5.4475,.4239,0;4.9463,-.4414,0;5.6295,-.2594,0;4.3323,.9925,0;

Duplicates CHEMBL107915

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107915.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107915.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107915.sdf

Formula	C₁₁H₁₀F₃NO
MW	229.21
InChIKey	YEBIYCKHVHLBHN-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
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	2.9
logP	2.8555
PSA	29.1
MR	54.1507
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.8145
PM7_Total_Energy_ev	-3364.93731
PM7_Electronic_Energy_ev	-16774.73443
PM7_Dipole_Debye	5.78926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	250.18
PM7_COSMO_Volue_cubic_ang	256.08
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-5.4295
PM7_Electronigativity_ev	5.4295
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	3.384943190951889
OPENEYE_Name	(~{E})-~{N}-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)C(F)(F)F)C=CC(=O)NC
Canonical_SMILES	CNC(=O)/C=C/c1cccc(c1)C(F)(F)F
InChI	1/C11H10F3NO/c1-15-10(16)6-5-8-3-2-4-9(7-8)11(12,13)14/h2-7H,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C11H10F3NO/c1-15-10(16)6-5-8-3-2-4-9(7-8)11(12,13)14/h2-7H,1H3,(H,15,16)/b6-5+
AuxInfo	1/1/N:10,1,2,3,7,8,4,5,6,9,11,14,15,16,12,13/E:(12,13,14)/F:m/E:m/rA:26nCCCCCCCCCCCNOFFFHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;;s6;s9s10;d9;s11;s11;s11;s1;s2;s3;s4;s7;s8;s10;s10;s10;s12;/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;5.1969,-.0088,0;0,3.0104,0;4.3316,.4925,0;3.4634,-1.0063,0;-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;5.4475,.4239,0;4.9463,-.4414,0;5.6295,-.2594,0;4.3323,.9925,0;
Duplicates	CHEMBL107915
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107915.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107915.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107915.sdf