CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111539 (12580)

Formula C₂₅H₂₃ClFNO

MW 407.92

InChIKey LWYPSDROYWEEAI-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 5

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 1

XLogP3 0

XLogP 7.85

logP 7.2373

PSA 29.1

MR 119.633

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.27462

PM7_Total_Energy_ev -4595.09485

PM7_Electronic_Energy_ev -37016.10482

PM7_Dipole_Debye 3.29159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 415.96

PM7_COSMO_Volue_cubic_ang 500.84

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -5.0565

PM7_Electronigativity_ev 5.0565

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 3.116931884676338

OPENEYE_Name ~{N}-butyl-2-(4-chlorophenyl)-5-[(~{E})-2-(2-fluorophenyl)vinyl]benzamide

SMILES c1ccc(c(c1)C=Cc2ccc(c(c2)C(=O)NCCCC)c3ccc(cc3)Cl)F

Canonical_SMILES CCCCNC(=O)c1cc(ccc1c1ccc(cc1)Cl)/C=C/c1ccccc1F

InChI 1/C25H23ClFNO/c1-2-3-16-28-25(29)23-17-18(8-10-20-6-4-5-7-24(20)27)9-15-22(23)19-11-13-21(26)14-12-19/h4-15,17H,2-3,16H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C25H23ClFNO/c1-2-3-16-28-25(29)23-17-18(8-10-20-6-4-5-7-24(20)27)9-15-22(23)19-11-13-21(26)14-12-19/h4-15,17H,2-3,16H2,1H3,(H,28,29)/b10-8+

AuxInfo 1/1/N:22,23,24,1,2,6,8,19,7,20,4,5,9,10,3,25,11,14,12,15,18,13,16,17,21,29,28,26,27/E:(11,12)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s2;d4;s5;;s4d5;s3s12;s7d11;d6;s11d13;d8s15;s9d10;s14;s15w19;s16;;s22;s23;s24;s21s25;d21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:;-.8675,.4975,0;3.4752,4.9988,0;5.8549,6.3721,0;6.7246,4.8709,0;.8675,.4975,0;2.6098,4.4976,0;-.8675,1.5027,0;6.7247,6.876,0;7.5944,5.3747,0;3.4752,2.9937,0;5.8592,5.3721,0;4.345,4.4949,0;2.6054,3.4976,0;.8675,1.5027,0;4.3494,3.4898,0;0,2.0104,0;7.5988,6.3799,0;1.7379,3.0001,0;1.735,2.0001,0;5.2147,2.9885,0;8.6743,-.0167,0;7.809,.4846,0;6.9437,.9859,0;6.0784,1.4872,0;5.2132,1.9885,0;6.0814,3.4872,0;0,3.0104,0;8.4641,6.8811,0;0,-.5,0;-1.3001,.2469,0;3.4752,5.4988,0;5.4212,6.6209,0;6.7246,4.3709,0;1.3001,.2469,0;2.1772,4.7483,0;-1.3012,1.7514,0;6.7225,7.376,0;8.027,5.1241,0;3.473,2.4937,0;1.3057,3.2514,0;2.1673,1.7489,0;8.4236,-.4493,0;8.9249,.4159,0;9.1069,-.2673,0;8.0596,.9172,0;7.5583,.052,0;7.1944,1.4185,0;6.6931,.5533,0;6.3291,1.9198,0;5.8278,1.0546,0;4.7798,1.7391,0;

Duplicates CHEMBL111539

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111539.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111539.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111539.sdf

Formula	C₂₅H₂₃ClFNO
MW	407.92
InChIKey	LWYPSDROYWEEAI-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	5
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	1
XLogP3	0
XLogP	7.85
logP	7.2373
PSA	29.1
MR	119.633
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.27462
PM7_Total_Energy_ev	-4595.09485
PM7_Electronic_Energy_ev	-37016.10482
PM7_Dipole_Debye	3.29159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	415.96
PM7_COSMO_Volue_cubic_ang	500.84
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-5.0565
PM7_Electronigativity_ev	5.0565
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	3.116931884676338
OPENEYE_Name	~{N}-butyl-2-(4-chlorophenyl)-5-[(~{E})-2-(2-fluorophenyl)vinyl]benzamide
SMILES	c1ccc(c(c1)C=Cc2ccc(c(c2)C(=O)NCCCC)c3ccc(cc3)Cl)F
Canonical_SMILES	CCCCNC(=O)c1cc(ccc1c1ccc(cc1)Cl)/C=C/c1ccccc1F
InChI	1/C25H23ClFNO/c1-2-3-16-28-25(29)23-17-18(8-10-20-6-4-5-7-24(20)27)9-15-22(23)19-11-13-21(26)14-12-19/h4-15,17H,2-3,16H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C25H23ClFNO/c1-2-3-16-28-25(29)23-17-18(8-10-20-6-4-5-7-24(20)27)9-15-22(23)19-11-13-21(26)14-12-19/h4-15,17H,2-3,16H2,1H3,(H,28,29)/b10-8+
AuxInfo	1/1/N:22,23,24,1,2,6,8,19,7,20,4,5,9,10,3,25,11,14,12,15,18,13,16,17,21,29,28,26,27/E:(11,12)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s2;d4;s5;;s4d5;s3s12;s7d11;d6;s11d13;d8s15;s9d10;s14;s15w19;s16;;s22;s23;s24;s21s25;d21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:;-.8675,.4975,0;3.4752,4.9988,0;5.8549,6.3721,0;6.7246,4.8709,0;.8675,.4975,0;2.6098,4.4976,0;-.8675,1.5027,0;6.7247,6.876,0;7.5944,5.3747,0;3.4752,2.9937,0;5.8592,5.3721,0;4.345,4.4949,0;2.6054,3.4976,0;.8675,1.5027,0;4.3494,3.4898,0;0,2.0104,0;7.5988,6.3799,0;1.7379,3.0001,0;1.735,2.0001,0;5.2147,2.9885,0;8.6743,-.0167,0;7.809,.4846,0;6.9437,.9859,0;6.0784,1.4872,0;5.2132,1.9885,0;6.0814,3.4872,0;0,3.0104,0;8.4641,6.8811,0;0,-.5,0;-1.3001,.2469,0;3.4752,5.4988,0;5.4212,6.6209,0;6.7246,4.3709,0;1.3001,.2469,0;2.1772,4.7483,0;-1.3012,1.7514,0;6.7225,7.376,0;8.027,5.1241,0;3.473,2.4937,0;1.3057,3.2514,0;2.1673,1.7489,0;8.4236,-.4493,0;8.9249,.4159,0;9.1069,-.2673,0;8.0596,.9172,0;7.5583,.052,0;7.1944,1.4185,0;6.6931,.5533,0;6.3291,1.9198,0;5.8278,1.0546,0;4.7798,1.7391,0;
Duplicates	CHEMBL111539
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111539.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111539.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111539.sdf