CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199930 (2542924)

Formula C₂₁H₁₄Cl₂F₃NO₂

MW 440.25

InChIKey XYKCASCYRKGOQH-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.74

logP 7.0131

PSA 38.33

MR 107.606

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.78458

PM7_Total_Energy_ev -5476.20109

PM7_Electronic_Energy_ev -37687.02258

PM7_Dipole_Debye 6.23589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.544

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 416.67

PM7_COSMO_Volue_cubic_ang 466.57

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 9.544

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -5.268

PM7_Electronigativity_ev 5.268

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 3.245068288119738

OPENEYE_Name 3-(3,4-dichlorophenyl)-4-methoxy-~{N}-[4-(trifluoromethyl)phenyl]benzamide

SMILES c1cc(c(cc1c2cc(ccc2OC)C(=O)Nc3ccc(cc3)C(F)(F)F)Cl)Cl

Canonical_SMILES COc1ccc(cc1c1ccc(c(c1)Cl)Cl)C(=O)Nc1ccc(cc1)C(F)(F)F

InChI 1/C21H14Cl2F3NO2/c1-29-19-9-3-13(10-16(19)12-2-8-17(22)18(23)11-12)20(28)27-15-6-4-14(5-7-15)21(24,25)26/h2-11H,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C21H14Cl2F3NO2/c1-29-19-9-3-13(10-16(19)12-2-8-17(22)18(23)11-12)20(28)27-15-6-4-14(5-7-15)21(24,25)26/h2-11H,1H3,(H,27,28)

AuxInfo 1/1/N:20,1,2,3,4,5,6,8,7,9,10,11,13,14,15,12,17,18,16,19,21,28,29,25,26,27,22,23,24/E:(4,5)(6,7)(24,25,26)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNOOFFFClClHHHHHHHHHHHHHH/rB:;;;d3;s4;d2;d1;;;s1d10;s9s11;s2d9;s3d4;s5d6;s7d12;s8;s10d17;s13;;s14;s15s19;d19;s16s20;s21;s21;s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s22;/rC:;3.4634,-1.0166,0;2.5775,-5.5231,0;.8425,-5.5155,0;2.5819,-4.5179,0;.8469,-4.5103,0;3.4678,-.0114,0;-.8675,.4975,0;1.7284,-1.0089,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5937,-1.5103,0;1.7078,-6.0168,0;1.7167,-4.0064,0;2.6025,.5001,0;-.8675,1.5027,0;0,2.0104,0;2.5893,-2.5102,0;3.4784,2.7463,0;1.7034,-7.0168,0;1.7211,-3.0064,0;3.4531,-3.0141,0;2.6102,2.2501,0;.7034,-7.0124,0;2.7034,-7.0212,0;1.699,-8.0168,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;3.8949,-1.2691,0;3.009,-5.7757,0;.4088,-5.7642,0;3.0168,-4.2711,0;.4143,-4.2597,0;3.9026,.2354,0;-1.3001,.2469,0;1.2946,-1.2577,0;1.3012,1.7514,0;3.7265,2.3122,0;3.2304,3.1804,0;3.9126,2.9944,0;1.2891,-2.7545,0;

Duplicates CHEMBL5199930

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199930.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199930.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199930.sdf

Formula	C₂₁H₁₄Cl₂F₃NO₂
MW	440.25
InChIKey	XYKCASCYRKGOQH-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.74
logP	7.0131
PSA	38.33
MR	107.606
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.78458
PM7_Total_Energy_ev	-5476.20109
PM7_Electronic_Energy_ev	-37687.02258
PM7_Dipole_Debye	6.23589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.544
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	416.67
PM7_COSMO_Volue_cubic_ang	466.57
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	9.544
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-5.268
PM7_Electronigativity_ev	5.268
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	3.245068288119738
OPENEYE_Name	3-(3,4-dichlorophenyl)-4-methoxy-~{N}-[4-(trifluoromethyl)phenyl]benzamide
SMILES	c1cc(c(cc1c2cc(ccc2OC)C(=O)Nc3ccc(cc3)C(F)(F)F)Cl)Cl
Canonical_SMILES	COc1ccc(cc1c1ccc(c(c1)Cl)Cl)C(=O)Nc1ccc(cc1)C(F)(F)F
InChI	1/C21H14Cl2F3NO2/c1-29-19-9-3-13(10-16(19)12-2-8-17(22)18(23)11-12)20(28)27-15-6-4-14(5-7-15)21(24,25)26/h2-11H,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C21H14Cl2F3NO2/c1-29-19-9-3-13(10-16(19)12-2-8-17(22)18(23)11-12)20(28)27-15-6-4-14(5-7-15)21(24,25)26/h2-11H,1H3,(H,27,28)
AuxInfo	1/1/N:20,1,2,3,4,5,6,8,7,9,10,11,13,14,15,12,17,18,16,19,21,28,29,25,26,27,22,23,24/E:(4,5)(6,7)(24,25,26)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNOOFFFClClHHHHHHHHHHHHHH/rB:;;;d3;s4;d2;d1;;;s1d10;s9s11;s2d9;s3d4;s5d6;s7d12;s8;s10d17;s13;;s14;s15s19;d19;s16s20;s21;s21;s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s22;/rC:;3.4634,-1.0166,0;2.5775,-5.5231,0;.8425,-5.5155,0;2.5819,-4.5179,0;.8469,-4.5103,0;3.4678,-.0114,0;-.8675,.4975,0;1.7284,-1.0089,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5937,-1.5103,0;1.7078,-6.0168,0;1.7167,-4.0064,0;2.6025,.5001,0;-.8675,1.5027,0;0,2.0104,0;2.5893,-2.5102,0;3.4784,2.7463,0;1.7034,-7.0168,0;1.7211,-3.0064,0;3.4531,-3.0141,0;2.6102,2.2501,0;.7034,-7.0124,0;2.7034,-7.0212,0;1.699,-8.0168,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;3.8949,-1.2691,0;3.009,-5.7757,0;.4088,-5.7642,0;3.0168,-4.2711,0;.4143,-4.2597,0;3.9026,.2354,0;-1.3001,.2469,0;1.2946,-1.2577,0;1.3012,1.7514,0;3.7265,2.3122,0;3.2304,3.1804,0;3.9126,2.9944,0;1.2891,-2.7545,0;
Duplicates	CHEMBL5199930
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199930.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199930.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199930.sdf