CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112344 (13518)

Formula C₂₀H₁₃ClF₃NO₂

MW 391.78

InChIKey YDPGGYAGKTWZDD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

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 6.08

logP 6.3946

PSA 38.33

MR 97.3982

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.00788

PM7_Total_Energy_ev -5072.58335

PM7_Electronic_Energy_ev -34954.78347

PM7_Dipole_Debye 4.75768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 370.92

PM7_COSMO_Volue_cubic_ang 420.82

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -4.783

PM7_Electronigativity_ev 4.783

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 2.9511208720330235

OPENEYE_Name (2-chlorophenyl) 2-[3-(trifluoromethyl)anilino]benzoate

SMILES c1ccc(c(c1)C(=O)Oc2ccccc2Cl)Nc3cccc(c3)C(F)(F)F

Canonical_SMILES O=C(c1ccccc1Nc1cccc(c1)C(F)(F)F)Oc1ccccc1Cl

InChI 1/C20H13ClF3NO2/c21-16-9-2-4-11-18(16)27-19(26)15-8-1-3-10-17(15)25-14-7-5-6-13(12-14)20(22,23)24/h1-12,25H

InChI_3D 1S/C20H13ClF3NO2/c21-16-9-2-4-11-18(16)27-19(26)15-8-1-3-10-17(15)25-14-7-5-6-13(12-14)20(22,23)24/h1-12,25H

AuxInfo 1/0/N:1,4,2,3,5,7,9,6,11,8,10,12,14,15,13,18,16,17,19,20,27,24,25,26,21,22,23/E:(22,23,24)/rA:40nCCCCCCCCCCCCCCCCCCCCNOOFFFClHHHHHHHHHHHHH/rB:d1;;d3;;s1;d5;s2;s5;s3;s4;;d6;s7d12;d9s12;d8s13;d10;d11s17;s13;s14;s15s16;d19;s17s19;s20;s20;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;/rC:;-.8675,.4975,0;5.2021,1.9847,0;5.2109,2.9847,0;-3.2595,3.8906,0;.8675,.4975,0;-3.2566,4.8906,0;-.8675,1.5027,0;-2.389,3.388,0;4.3346,1.4873,0;4.3434,3.4924,0;-1.5215,4.8905,0;.8675,1.5027,0;-2.392,5.3931,0;-1.5155,3.8854,0;0,2.0104,0;3.467,1.995,0;3.467,3.0002,0;1.735,2.0001,0;-2.3935,6.3931,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.3935,6.3946,0;-3.3935,6.3917,0;-2.3949,7.3931,0;2.604,3.5053,0;0,-.5,0;-1.3001,.2469,0;5.6337,1.7322,0;5.6458,3.2315,0;-3.6929,3.6412,0;1.3001,.2469,0;-3.6896,5.1406,0;-1.3012,1.7514,0;-2.3905,2.888,0;4.3324,.9873,0;4.3478,3.9924,0;-1.0892,5.1418,0;.433,3.2604,0;

Duplicates CHEMBL112344

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112344.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112344.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112344.sdf

Formula	C₂₀H₁₃ClF₃NO₂
MW	391.78
InChIKey	YDPGGYAGKTWZDD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
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	6.08
logP	6.3946
PSA	38.33
MR	97.3982
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.00788
PM7_Total_Energy_ev	-5072.58335
PM7_Electronic_Energy_ev	-34954.78347
PM7_Dipole_Debye	4.75768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	370.92
PM7_COSMO_Volue_cubic_ang	420.82
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-4.783
PM7_Electronigativity_ev	4.783
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	2.9511208720330235
OPENEYE_Name	(2-chlorophenyl) 2-[3-(trifluoromethyl)anilino]benzoate
SMILES	c1ccc(c(c1)C(=O)Oc2ccccc2Cl)Nc3cccc(c3)C(F)(F)F
Canonical_SMILES	O=C(c1ccccc1Nc1cccc(c1)C(F)(F)F)Oc1ccccc1Cl
InChI	1/C20H13ClF3NO2/c21-16-9-2-4-11-18(16)27-19(26)15-8-1-3-10-17(15)25-14-7-5-6-13(12-14)20(22,23)24/h1-12,25H
InChI_3D	1S/C20H13ClF3NO2/c21-16-9-2-4-11-18(16)27-19(26)15-8-1-3-10-17(15)25-14-7-5-6-13(12-14)20(22,23)24/h1-12,25H
AuxInfo	1/0/N:1,4,2,3,5,7,9,6,11,8,10,12,14,15,13,18,16,17,19,20,27,24,25,26,21,22,23/E:(22,23,24)/rA:40nCCCCCCCCCCCCCCCCCCCCNOOFFFClHHHHHHHHHHHHH/rB:d1;;d3;;s1;d5;s2;s5;s3;s4;;d6;s7d12;d9s12;d8s13;d10;d11s17;s13;s14;s15s16;d19;s17s19;s20;s20;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;/rC:;-.8675,.4975,0;5.2021,1.9847,0;5.2109,2.9847,0;-3.2595,3.8906,0;.8675,.4975,0;-3.2566,4.8906,0;-.8675,1.5027,0;-2.389,3.388,0;4.3346,1.4873,0;4.3434,3.4924,0;-1.5215,4.8905,0;.8675,1.5027,0;-2.392,5.3931,0;-1.5155,3.8854,0;0,2.0104,0;3.467,1.995,0;3.467,3.0002,0;1.735,2.0001,0;-2.3935,6.3931,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.3935,6.3946,0;-3.3935,6.3917,0;-2.3949,7.3931,0;2.604,3.5053,0;0,-.5,0;-1.3001,.2469,0;5.6337,1.7322,0;5.6458,3.2315,0;-3.6929,3.6412,0;1.3001,.2469,0;-3.6896,5.1406,0;-1.3012,1.7514,0;-2.3905,2.888,0;4.3324,.9873,0;4.3478,3.9924,0;-1.0892,5.1418,0;.433,3.2604,0;
Duplicates	CHEMBL112344
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112344.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112344.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112344.sdf