CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109328 (10014)

Formula C₁₉H₁₂F₆N₂O₂

MW 414.32

InChIKey VSZXHSOFOAFTPY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 5.17988

PSA 64.33

MR 91.3998

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.2578

PM7_Total_Energy_ev -6252.59768

PM7_Electronic_Energy_ev -39882.16019

PM7_Dipole_Debye 6.82106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -1.834

PM7_COSMO_Area_square_ang 380.75

PM7_COSMO_Volue_cubic_ang 436.52

PM7_Electron_Affinity_ev 1.834

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -5.6485

PM7_Electronigativity_ev 5.6485

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 4.182140811377638

OPENEYE_Name (~{Z})-2-cyano-3-hydroxy-~{N}-methyl-~{N},3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide

SMILES C(#N)C(=C(c1ccc(cc1)C(F)(F)F)O)C(=O)N(c2ccc(cc2)C(F)(F)F)C

Canonical_SMILES N#C/C(=C(c1ccc(cc1)C(F)(F)F)/O)/C(=O)N(c1ccc(cc1)C(F)(F)F)C

InChI 1/C19H12F6N2O2/c1-27(14-8-6-13(7-9-14)19(23,24)25)17(29)15(10-26)16(28)11-2-4-12(5-3-11)18(20,21)22/h2-9,28H,1H3

InChI_3D 1S/C19H12F6N2O2/c1-27(14-8-6-13(7-9-14)19(23,24)25)17(29)15(10-26)16(28)11-2-4-12(5-3-11)18(20,21)22/h2-9,28H,1H3/b16-15-

AuxInfo 1/0/N:17,2,3,4,5,6,7,8,9,1,10,11,12,13,14,15,16,18,19,24,25,26,27,28,29,20,21,23,22/E:(2,3)(4,5)(6,7)(8,9)(20,21,22)(23,24,25)/rA:41nCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s2d3;s4d5;s6d7;s8d9;s1;s10w14;s14;;s11;s12;t1;s13s16s17;d16;s15;s18;s18;s18;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s23;/rC:-1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,-5.5129,0;-.8645,-5.5129,0;-2.5996,-4.5077,0;-.8645,-4.5077,0;;0,2.0104,0;-1.7321,-6.0104,0;-1.7321,-4,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;-2.5981,-2.5,0;0,3.0104,0;-1.732,-7.0104,0;-2.5981,-.5,0;-1.7321,-3,0;0,-3,0;.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-.732,-7.0104,0;-2.732,-7.0104,0;-1.732,-8.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,-5.7635,0;-.4319,-5.7635,0;-3.0333,-4.259,0;-.4308,-4.259,0;-2.8481,-2.933,0;-2.3481,-2.067,0;-3.0311,-2.25,0;.866,-2,0;

Duplicates CHEMBL109328

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109328.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109328.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109328.sdf

Formula	C₁₉H₁₂F₆N₂O₂
MW	414.32
InChIKey	VSZXHSOFOAFTPY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	5.17988
PSA	64.33
MR	91.3998
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.2578
PM7_Total_Energy_ev	-6252.59768
PM7_Electronic_Energy_ev	-39882.16019
PM7_Dipole_Debye	6.82106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-1.834
PM7_COSMO_Area_square_ang	380.75
PM7_COSMO_Volue_cubic_ang	436.52
PM7_Electron_Affinity_ev	1.834
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-5.6485
PM7_Electronigativity_ev	5.6485
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	4.182140811377638
OPENEYE_Name	(~{Z})-2-cyano-3-hydroxy-~{N}-methyl-~{N},3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILES	C(#N)C(=C(c1ccc(cc1)C(F)(F)F)O)C(=O)N(c2ccc(cc2)C(F)(F)F)C
Canonical_SMILES	N#C/C(=C(c1ccc(cc1)C(F)(F)F)/O)/C(=O)N(c1ccc(cc1)C(F)(F)F)C
InChI	1/C19H12F6N2O2/c1-27(14-8-6-13(7-9-14)19(23,24)25)17(29)15(10-26)16(28)11-2-4-12(5-3-11)18(20,21)22/h2-9,28H,1H3
InChI_3D	1S/C19H12F6N2O2/c1-27(14-8-6-13(7-9-14)19(23,24)25)17(29)15(10-26)16(28)11-2-4-12(5-3-11)18(20,21)22/h2-9,28H,1H3/b16-15-
AuxInfo	1/0/N:17,2,3,4,5,6,7,8,9,1,10,11,12,13,14,15,16,18,19,24,25,26,27,28,29,20,21,23,22/E:(2,3)(4,5)(6,7)(8,9)(20,21,22)(23,24,25)/rA:41nCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s2d3;s4d5;s6d7;s8d9;s1;s10w14;s14;;s11;s12;t1;s13s16s17;d16;s15;s18;s18;s18;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s23;/rC:-1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,-5.5129,0;-.8645,-5.5129,0;-2.5996,-4.5077,0;-.8645,-4.5077,0;;0,2.0104,0;-1.7321,-6.0104,0;-1.7321,-4,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;-2.5981,-2.5,0;0,3.0104,0;-1.732,-7.0104,0;-2.5981,-.5,0;-1.7321,-3,0;0,-3,0;.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-.732,-7.0104,0;-2.732,-7.0104,0;-1.732,-8.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,-5.7635,0;-.4319,-5.7635,0;-3.0333,-4.259,0;-.4308,-4.259,0;-2.8481,-2.933,0;-2.3481,-2.067,0;-3.0311,-2.25,0;.866,-2,0;
Duplicates	CHEMBL109328
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109328.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109328.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109328.sdf