CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112102 (13240)

Formula C₂₀H₁₂F₆N₂O₂

MW 426.33

InChIKey IUDCINZNSWMJCD-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.54

logP 5.78478

PSA 73.12

MR 95.6385

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.19394

PM7_Total_Energy_ev -6375.77417

PM7_Electronic_Energy_ev -39290.66524

PM7_Dipole_Debye 2.83122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.8

PM7_LUMO_Energy_ev -2.049

PM7_COSMO_Area_square_ang 409.71

PM7_COSMO_Volue_cubic_ang 447.99

PM7_Electron_Affinity_ev 2.049

PM7_Ionization_Energy_ev 9.8

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -5.9245

PM7_Electronigativity_ev 5.9245

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 4.528409269771642

OPENEYE_Name (2~{Z},4~{E})-2-cyano-3-hydroxy-~{N},5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

SMILES C(#N)C(=C(C=Cc1ccc(cc1)C(F)(F)F)O)C(=O)Nc2ccc(cc2)C(F)(F)F

Canonical_SMILES N#C/C(=C(C=Cc1ccc(cc1)C(F)(F)F)/O)/C(=O)Nc1ccc(cc1)C(F)(F)F

InChI 1/C20H12F6N2O2/c21-19(22,23)13-4-1-12(2-5-13)3-10-17(29)16(11-27)18(30)28-15-8-6-14(7-9-15)20(24,25)26/h1-10,29H,(H,28,30)/f/h28H

InChI_3D 1S/C20H12F6N2O2/c21-19(22,23)13-4-1-12(2-5-13)3-10-17(29)16(11-27)18(30)28-15-8-6-14(7-9-15)20(24,25)26/h1-10,29H,(H,28,30)/b10-3+,17-16-

AuxInfo 1/1/N:2,3,14,4,5,6,7,8,9,15,1,10,11,12,13,16,17,18,19,20,25,26,27,28,29,30,21,22,24,23/E:(1,2)(4,5)(6,7)(8,9)(21,22,23)(24,25,26)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s2d3;s4d5;s6d7;s8d9;s10;w14;s1;s15w16;s16;s11;s12;t1;s13s18;d18;s17;s19;s19;s19;s20;s20;s20;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s22;s24;/rC:2.5981,-2.5,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4656,-7.0129,0;1.7306,-7.0129,0;3.4656,-6.0077,0;1.7306,-6.0077,0;;0,2.0104,0;2.5981,-7.5104,0;2.5981,-5.5,0;0,-1,0;.866,-1.5,0;1.7321,-3,0;.866,-2.5,0;1.7321,-4,0;0,3.0104,0;2.5981,-8.5104,0;3.4641,-2,0;2.5981,-4.5,0;.866,-4.5,0;0,-3,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;1.5981,-8.5104,0;3.5981,-8.5104,0;2.5981,-9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8982,-7.2635,0;1.2979,-7.2635,0;3.8993,-5.759,0;1.2968,-5.759,0;-.433,-1.25,0;1.299,-1.25,0;3.0311,-4.25,0;0,-3.5,0;

Duplicates CHEMBL112102

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112102.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112102.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112102.sdf

Formula	C₂₀H₁₂F₆N₂O₂
MW	426.33
InChIKey	IUDCINZNSWMJCD-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.54
logP	5.78478
PSA	73.12
MR	95.6385
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.19394
PM7_Total_Energy_ev	-6375.77417
PM7_Electronic_Energy_ev	-39290.66524
PM7_Dipole_Debye	2.83122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.8
PM7_LUMO_Energy_ev	-2.049
PM7_COSMO_Area_square_ang	409.71
PM7_COSMO_Volue_cubic_ang	447.99
PM7_Electron_Affinity_ev	2.049
PM7_Ionization_Energy_ev	9.8
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-5.9245
PM7_Electronigativity_ev	5.9245
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	4.528409269771642
OPENEYE_Name	(2~{Z},4~{E})-2-cyano-3-hydroxy-~{N},5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILES	C(#N)C(=C(C=Cc1ccc(cc1)C(F)(F)F)O)C(=O)Nc2ccc(cc2)C(F)(F)F
Canonical_SMILES	N#C/C(=C(C=Cc1ccc(cc1)C(F)(F)F)/O)/C(=O)Nc1ccc(cc1)C(F)(F)F
InChI	1/C20H12F6N2O2/c21-19(22,23)13-4-1-12(2-5-13)3-10-17(29)16(11-27)18(30)28-15-8-6-14(7-9-15)20(24,25)26/h1-10,29H,(H,28,30)/f/h28H
InChI_3D	1S/C20H12F6N2O2/c21-19(22,23)13-4-1-12(2-5-13)3-10-17(29)16(11-27)18(30)28-15-8-6-14(7-9-15)20(24,25)26/h1-10,29H,(H,28,30)/b10-3+,17-16-
AuxInfo	1/1/N:2,3,14,4,5,6,7,8,9,15,1,10,11,12,13,16,17,18,19,20,25,26,27,28,29,30,21,22,24,23/E:(1,2)(4,5)(6,7)(8,9)(21,22,23)(24,25,26)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s2d3;s4d5;s6d7;s8d9;s10;w14;s1;s15w16;s16;s11;s12;t1;s13s18;d18;s17;s19;s19;s19;s20;s20;s20;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s22;s24;/rC:2.5981,-2.5,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4656,-7.0129,0;1.7306,-7.0129,0;3.4656,-6.0077,0;1.7306,-6.0077,0;;0,2.0104,0;2.5981,-7.5104,0;2.5981,-5.5,0;0,-1,0;.866,-1.5,0;1.7321,-3,0;.866,-2.5,0;1.7321,-4,0;0,3.0104,0;2.5981,-8.5104,0;3.4641,-2,0;2.5981,-4.5,0;.866,-4.5,0;0,-3,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;1.5981,-8.5104,0;3.5981,-8.5104,0;2.5981,-9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8982,-7.2635,0;1.2979,-7.2635,0;3.8993,-5.759,0;1.2968,-5.759,0;-.433,-1.25,0;1.299,-1.25,0;3.0311,-4.25,0;0,-3.5,0;
Duplicates	CHEMBL112102
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112102.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112102.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112102.sdf