CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188005 (2529945)

Formula C₂₅H₂₀F₂N₂O₄

MW 450.44

InChIKey HPJVSPRYGJULCJ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 5.58648

PSA 91.58

MR 118.846

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.79203

PM7_Total_Energy_ev -5824.14345

PM7_Electronic_Energy_ev -46817.63154

PM7_Dipole_Debye 2.84306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 442.9

PM7_COSMO_Volue_cubic_ang 505.1

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -4.9485

PM7_Electronigativity_ev 4.9485

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 3.0798204313922777

OPENEYE_Name (~{Z})-2-cyano-~{N}-[2-fluoro-5-[(2-fluorophenyl)methoxy]-4-(3-methoxyphenyl)phenyl]-3-hydroxy-but-2-enamide

SMILES C(#N)C(=C(C)O)C(=O)Nc1cc(c(cc1F)c2cccc(c2)OC)OCc3ccccc3F

Canonical_SMILES N#C/C(=C(/O)C)/C(=O)Nc1cc(OCc2ccccc2F)c(cc1F)c1cccc(c1)OC

InChI 1/C25H20F2N2O4/c1-15(30)20(13-28)25(31)29-23-12-24(33-14-17-6-3-4-9-21(17)26)19(11-22(23)27)16-7-5-8-18(10-16)32-2/h3-12,30H,14H2,1-2H3,(H,29,31)/f/h29H

InChI_3D 1S/C25H20F2N2O4/c1-15(30)20(13-28)25(31)29-23-12-24(33-14-17-6-3-4-9-21(17)26)19(11-22(23)27)16-7-5-8-18(10-16)32-2/h3-12,30H,14H2,1-2H3,(H,29,31)/b20-15-

AuxInfo 1/1/N:23,24,2,3,4,6,5,7,8,9,10,11,1,25,21,12,14,16,13,20,18,19,15,17,22,32,33,26,27,29,28,30,31/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s4;s3;;;;s5d9;d10s12;d6;s11;d7s9;d11s13;d8s14;s10d15;s1;w20;s20;s21;;s14;t1;s15s22;d22;s21;s16s24;s17s25;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s27;s29;/rC:4.3125,-2.5101,0;;-.8675,.4975,0;3.4672,4.9976,0;3.47,3.9976,0;.8675,.4975,0;4.3377,5.5002,0;-.8675,1.5027,0;5.2052,3.9976,0;5.2022,1.9898,0;3.4612,.995,0;4.3346,3.495,0;4.3331,2.495,0;.8675,1.5027,0;4.3302,.4899,0;5.2111,5.0027,0;3.467,1.995,0;0,2.0104,0;5.2051,.9847,0;5.1815,-2.0152,0;6.0445,-2.5203,0;5.1874,-1.0152,0;6.0386,-3.5203,0;6.0772,6.5026,0;1.735,2.0001,0;3.4436,-3.005,0;4.3243,-.5101,0;6.0563,-.5203,0;6.9135,-2.0254,0;6.0772,5.5026,0;2.6025,2.4976,0;0,3.0104,0;6.0697,.4821,0;0,-.5,0;-1.3001,.2469,0;3.0338,5.247,0;3.037,3.7476,0;1.3001,.2469,0;4.3363,6.0002,0;-1.3012,1.7514,0;5.6374,3.7463,0;5.6352,2.2398,0;3.0271,.7469,0;5.5387,-3.5173,0;6.5386,-3.5232,0;6.0357,-4.0203,0;5.5772,6.5027,0;6.5772,6.5026,0;6.0773,7.0026,0;1.9837,1.5664,0;1.4863,2.4339,0;3.8898,-.7576,0;6.9165,-1.5254,0;

Duplicates CHEMBL5188005

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188005.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188005.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188005.sdf

Formula	C₂₅H₂₀F₂N₂O₄
MW	450.44
InChIKey	HPJVSPRYGJULCJ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	5.58648
PSA	91.58
MR	118.846
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.79203
PM7_Total_Energy_ev	-5824.14345
PM7_Electronic_Energy_ev	-46817.63154
PM7_Dipole_Debye	2.84306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	442.9
PM7_COSMO_Volue_cubic_ang	505.1
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-4.9485
PM7_Electronigativity_ev	4.9485
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	3.0798204313922777
OPENEYE_Name	(~{Z})-2-cyano-~{N}-[2-fluoro-5-[(2-fluorophenyl)methoxy]-4-(3-methoxyphenyl)phenyl]-3-hydroxy-but-2-enamide
SMILES	C(#N)C(=C(C)O)C(=O)Nc1cc(c(cc1F)c2cccc(c2)OC)OCc3ccccc3F
Canonical_SMILES	N#C/C(=C(/O)C)/C(=O)Nc1cc(OCc2ccccc2F)c(cc1F)c1cccc(c1)OC
InChI	1/C25H20F2N2O4/c1-15(30)20(13-28)25(31)29-23-12-24(33-14-17-6-3-4-9-21(17)26)19(11-22(23)27)16-7-5-8-18(10-16)32-2/h3-12,30H,14H2,1-2H3,(H,29,31)/f/h29H
InChI_3D	1S/C25H20F2N2O4/c1-15(30)20(13-28)25(31)29-23-12-24(33-14-17-6-3-4-9-21(17)26)19(11-22(23)27)16-7-5-8-18(10-16)32-2/h3-12,30H,14H2,1-2H3,(H,29,31)/b20-15-
AuxInfo	1/1/N:23,24,2,3,4,6,5,7,8,9,10,11,1,25,21,12,14,16,13,20,18,19,15,17,22,32,33,26,27,29,28,30,31/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s4;s3;;;;s5d9;d10s12;d6;s11;d7s9;d11s13;d8s14;s10d15;s1;w20;s20;s21;;s14;t1;s15s22;d22;s21;s16s24;s17s25;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s27;s29;/rC:4.3125,-2.5101,0;;-.8675,.4975,0;3.4672,4.9976,0;3.47,3.9976,0;.8675,.4975,0;4.3377,5.5002,0;-.8675,1.5027,0;5.2052,3.9976,0;5.2022,1.9898,0;3.4612,.995,0;4.3346,3.495,0;4.3331,2.495,0;.8675,1.5027,0;4.3302,.4899,0;5.2111,5.0027,0;3.467,1.995,0;0,2.0104,0;5.2051,.9847,0;5.1815,-2.0152,0;6.0445,-2.5203,0;5.1874,-1.0152,0;6.0386,-3.5203,0;6.0772,6.5026,0;1.735,2.0001,0;3.4436,-3.005,0;4.3243,-.5101,0;6.0563,-.5203,0;6.9135,-2.0254,0;6.0772,5.5026,0;2.6025,2.4976,0;0,3.0104,0;6.0697,.4821,0;0,-.5,0;-1.3001,.2469,0;3.0338,5.247,0;3.037,3.7476,0;1.3001,.2469,0;4.3363,6.0002,0;-1.3012,1.7514,0;5.6374,3.7463,0;5.6352,2.2398,0;3.0271,.7469,0;5.5387,-3.5173,0;6.5386,-3.5232,0;6.0357,-4.0203,0;5.5772,6.5027,0;6.5772,6.5026,0;6.0773,7.0026,0;1.9837,1.5664,0;1.4863,2.4339,0;3.8898,-.7576,0;6.9165,-1.5254,0;
Duplicates	CHEMBL5188005
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188005.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188005.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188005.sdf