CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112068 (13198)

Formula C₁₉H₁₂F₆N₂O₂

MW 414.32

InChIKey XVSWCKHTRYEEHJ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 42

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 0

XLogP3 0

XLogP 4.88

logP 5.31408

PSA 73.12

MR 90.5135

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.90499

PM7_Total_Energy_ev -6253.51119

PM7_Electronic_Energy_ev -39320.46123

PM7_Dipole_Debye 4.07565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev -1.404

PM7_COSMO_Area_square_ang 388.92

PM7_COSMO_Volue_cubic_ang 433.48

PM7_Electron_Affinity_ev 1.404

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -5.633

PM7_Electronigativity_ev 5.633

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 3.751559352092693

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

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

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

InChI 1/C19H12F6N2O2/c20-18(21,22)12-3-1-11(2-4-12)9-16(28)15(10-26)17(29)27-14-7-5-13(6-8-14)19(23,24)25/h1-8,28H,9H2,(H,27,29)/f/h27H

InChI_3D 1S/C19H12F6N2O2/c20-18(21,22)12-3-1-11(2-4-12)9-16(28)15(10-26)17(29)27-14-7-5-13(6-8-14)19(23,24)25/h1-8,28H,9H2,(H,27,29)/b16-15-

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,17,1,10,11,12,13,14,15,16,18,19,24,25,26,27,28,29,20,21,23,22/E:(1,2)(3,4)(5,6)(7,8)(20,21,22)(23,24,25)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s2d3;s4d5;s6d7;s8d9;s1;w14;s14;s10s15;s11;s12;t1;s13s16;d16;s15;s18;s18;s18;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s21;s23;/rC:-.866,-3.5,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2081,-1.9948,0;-4.3406,-.4923,0;-4.3375,-2.4974,0;-3.47,-.9949,0;;0,2.0104,0;-5.2052,-.9948,0;-3.4641,-2,0;-.866,-2.5,0;0,-2,0;-1.7321,-2,0;0,-1,0;0,3.0104,0;-6.0712,-.4948,0;-.866,-4.5,0;-2.5981,-2.5,0;-1.7321,-1,0;.866,-2.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-5.5712,.3712,0;-6.5712,-1.3608,0;-6.9372,.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.6414,-2.2442,0;-4.3413,.0077,0;-4.339,-2.9974,0;-3.0378,-.7436,0;.5,-1,0;-.5,-1,0;-2.5981,-3,0;.866,-3,0;

Duplicates CHEMBL112068

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112068.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112068.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112068.sdf

Formula	C₁₉H₁₂F₆N₂O₂
MW	414.32
InChIKey	XVSWCKHTRYEEHJ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	42
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	0
XLogP3	0
XLogP	4.88
logP	5.31408
PSA	73.12
MR	90.5135
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.90499
PM7_Total_Energy_ev	-6253.51119
PM7_Electronic_Energy_ev	-39320.46123
PM7_Dipole_Debye	4.07565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	-1.404
PM7_COSMO_Area_square_ang	388.92
PM7_COSMO_Volue_cubic_ang	433.48
PM7_Electron_Affinity_ev	1.404
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-5.633
PM7_Electronigativity_ev	5.633
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	3.751559352092693
OPENEYE_Name	(~{Z})-2-cyano-3-hydroxy-~{N},4-bis[4-(trifluoromethyl)phenyl]but-2-enamide
SMILES	C(#N)C(=C(Cc1ccc(cc1)C(F)(F)F)O)C(=O)Nc2ccc(cc2)C(F)(F)F
Canonical_SMILES	N#C/C(=C(Cc1ccc(cc1)C(F)(F)F)/O)/C(=O)Nc1ccc(cc1)C(F)(F)F
InChI	1/C19H12F6N2O2/c20-18(21,22)12-3-1-11(2-4-12)9-16(28)15(10-26)17(29)27-14-7-5-13(6-8-14)19(23,24)25/h1-8,28H,9H2,(H,27,29)/f/h27H
InChI_3D	1S/C19H12F6N2O2/c20-18(21,22)12-3-1-11(2-4-12)9-16(28)15(10-26)17(29)27-14-7-5-13(6-8-14)19(23,24)25/h1-8,28H,9H2,(H,27,29)/b16-15-
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,17,1,10,11,12,13,14,15,16,18,19,24,25,26,27,28,29,20,21,23,22/E:(1,2)(3,4)(5,6)(7,8)(20,21,22)(23,24,25)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s2d3;s4d5;s6d7;s8d9;s1;w14;s14;s10s15;s11;s12;t1;s13s16;d16;s15;s18;s18;s18;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s21;s23;/rC:-.866,-3.5,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2081,-1.9948,0;-4.3406,-.4923,0;-4.3375,-2.4974,0;-3.47,-.9949,0;;0,2.0104,0;-5.2052,-.9948,0;-3.4641,-2,0;-.866,-2.5,0;0,-2,0;-1.7321,-2,0;0,-1,0;0,3.0104,0;-6.0712,-.4948,0;-.866,-4.5,0;-2.5981,-2.5,0;-1.7321,-1,0;.866,-2.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-5.5712,.3712,0;-6.5712,-1.3608,0;-6.9372,.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.6414,-2.2442,0;-4.3413,.0077,0;-4.339,-2.9974,0;-3.0378,-.7436,0;.5,-1,0;-.5,-1,0;-2.5981,-3,0;.866,-3,0;
Duplicates	CHEMBL112068
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112068.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112068.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112068.sdf