CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109336 (10023)

Formula C₂₄H₂₀Cl₂FNO

MW 428.33

InChIKey JNMDWHHKISZDEC-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

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 8.01

logP 7.499

PSA 29.1

MR 119.836

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.83325

PM7_Total_Energy_ev -4698.75032

PM7_Electronic_Energy_ev -36324.35931

PM7_Dipole_Debye 5.25652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -1.193

PM7_COSMO_Area_square_ang 428.14

PM7_COSMO_Volue_cubic_ang 502.08

PM7_Electron_Affinity_ev 1.193

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -5.2675

PM7_Electronigativity_ev 5.2675

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 3.4049032089826974

OPENEYE_Name 5-[(~{E})-2-(4-chloro-3-fluoro-phenyl)vinyl]-2-(4-chlorophenyl)-~{N}-isopropyl-benzamide

SMILES c1cc(cc(c1c2ccc(cc2)Cl)C(=O)NC(C)C)C=Cc3ccc(c(c3)F)Cl

Canonical_SMILES CC(NC(=O)c1cc(/C=C/c2ccc(c(c2)F)Cl)ccc1c1ccc(cc1)Cl)C

InChI 1/C24H20Cl2FNO/c1-15(2)28-24(29)21-13-16(3-4-17-6-12-22(26)23(27)14-17)5-11-20(21)18-7-9-19(25)10-8-18/h3-15H,1-2H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H20Cl2FNO/c1-15(2)28-24(29)21-13-16(3-4-17-6-12-22(26)23(27)14-17)5-11-20(21)18-7-9-19(25)10-8-18/h3-15H,1-2H3,(H,28,29)/b4-3+

AuxInfo 1/1/N:22,23,19,20,4,5,2,3,6,7,1,8,9,10,24,13,14,11,17,12,15,18,16,21,28,29,27,25,26/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOFClClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s3;d5;;;s2d3;s1s11;s4d9;s5d10;s9d12;s10;s6d7;s8d16;s13;s14w19;s15;;;s22s23;s21s24;d21;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s22;s22;s22;s23;s23;s23;s24;s25;/rC:-.8675,.4975,0;-3.2487,1.8681,0;-2.3857,3.3733,0;;4.3302,.495,0;-4.1207,2.3682,0;-3.2577,3.8733,0;5.2,-.0089,0;.8675,1.5027,0;3.4605,-1.0063,0;-2.3856,2.3732,0;-.8675,1.5027,0;.8675,.4975,0;3.4648,-.0063,0;0,2.0104,0;4.3303,-1.5102,0;-4.1296,3.3733,0;5.2044,-1.014,0;1.7328,-.0038,0;2.5995,.495,0;0,3.0104,0;-.134,4.5104,0;1.866,4.5104,0;.866,4.5104,0;.866,3.5104,0;-.866,3.5104,0;4.3259,-2.5101,0;-4.9971,3.8707,0;6.0697,-1.5152,0;-1.3001,.2469,0;-3.2465,1.3682,0;-1.953,3.6239,0;0,-.5,0;4.3302,.995,0;-4.5523,2.1156,0;-3.2577,4.3733,0;5.6326,.2418,0;1.3012,1.7514,0;3.0268,-1.255,0;1.7321,-.5038,0;2.6003,.995,0;-.134,5.0104,0;-.134,4.0104,0;-.634,4.5104,0;1.866,4.0104,0;1.866,5.0104,0;2.366,4.5104,0;.866,5.0104,0;1.299,3.2604,0;

Duplicates CHEMBL109336

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109336.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109336.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109336.sdf

Formula	C₂₄H₂₀Cl₂FNO
MW	428.33
InChIKey	JNMDWHHKISZDEC-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
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	8.01
logP	7.499
PSA	29.1
MR	119.836
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.83325
PM7_Total_Energy_ev	-4698.75032
PM7_Electronic_Energy_ev	-36324.35931
PM7_Dipole_Debye	5.25652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-1.193
PM7_COSMO_Area_square_ang	428.14
PM7_COSMO_Volue_cubic_ang	502.08
PM7_Electron_Affinity_ev	1.193
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-5.2675
PM7_Electronigativity_ev	5.2675
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	3.4049032089826974
OPENEYE_Name	5-[(~{E})-2-(4-chloro-3-fluoro-phenyl)vinyl]-2-(4-chlorophenyl)-~{N}-isopropyl-benzamide
SMILES	c1cc(cc(c1c2ccc(cc2)Cl)C(=O)NC(C)C)C=Cc3ccc(c(c3)F)Cl
Canonical_SMILES	CC(NC(=O)c1cc(/C=C/c2ccc(c(c2)F)Cl)ccc1c1ccc(cc1)Cl)C
InChI	1/C24H20Cl2FNO/c1-15(2)28-24(29)21-13-16(3-4-17-6-12-22(26)23(27)14-17)5-11-20(21)18-7-9-19(25)10-8-18/h3-15H,1-2H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H20Cl2FNO/c1-15(2)28-24(29)21-13-16(3-4-17-6-12-22(26)23(27)14-17)5-11-20(21)18-7-9-19(25)10-8-18/h3-15H,1-2H3,(H,28,29)/b4-3+
AuxInfo	1/1/N:22,23,19,20,4,5,2,3,6,7,1,8,9,10,24,13,14,11,17,12,15,18,16,21,28,29,27,25,26/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOFClClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s3;d5;;;s2d3;s1s11;s4d9;s5d10;s9d12;s10;s6d7;s8d16;s13;s14w19;s15;;;s22s23;s21s24;d21;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s22;s22;s22;s23;s23;s23;s24;s25;/rC:-.8675,.4975,0;-3.2487,1.8681,0;-2.3857,3.3733,0;;4.3302,.495,0;-4.1207,2.3682,0;-3.2577,3.8733,0;5.2,-.0089,0;.8675,1.5027,0;3.4605,-1.0063,0;-2.3856,2.3732,0;-.8675,1.5027,0;.8675,.4975,0;3.4648,-.0063,0;0,2.0104,0;4.3303,-1.5102,0;-4.1296,3.3733,0;5.2044,-1.014,0;1.7328,-.0038,0;2.5995,.495,0;0,3.0104,0;-.134,4.5104,0;1.866,4.5104,0;.866,4.5104,0;.866,3.5104,0;-.866,3.5104,0;4.3259,-2.5101,0;-4.9971,3.8707,0;6.0697,-1.5152,0;-1.3001,.2469,0;-3.2465,1.3682,0;-1.953,3.6239,0;0,-.5,0;4.3302,.995,0;-4.5523,2.1156,0;-3.2577,4.3733,0;5.6326,.2418,0;1.3012,1.7514,0;3.0268,-1.255,0;1.7321,-.5038,0;2.6003,.995,0;-.134,5.0104,0;-.134,4.0104,0;-.634,4.5104,0;1.866,4.0104,0;1.866,5.0104,0;2.366,4.5104,0;.866,5.0104,0;1.299,3.2604,0;
Duplicates	CHEMBL109336
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109336.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109336.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109336.sdf