CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185307 (2527080)

Formula C₂₂H₁₈F₃NO₃

MW 401.39

InChIKey YLDYWYUUOMTYPJ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 5.7149

PSA 47.56

MR 104.078

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.86812

PM7_Total_Energy_ev -5414.0772

PM7_Electronic_Energy_ev -38673.09373

PM7_Dipole_Debye 7.77315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 406.77

PM7_COSMO_Volue_cubic_ang 451.69

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 2.8502226283987917

OPENEYE_Name 4-methoxy-3-(2-methoxyphenyl)-~{N}-[4-(trifluoromethyl)phenyl]benzamide

SMILES c1ccc(c(c1)c2cc(ccc2OC)C(=O)Nc3ccc(cc3)C(F)(F)F)OC

Canonical_SMILES COc1ccc(cc1c1ccccc1OC)C(=O)Nc1ccc(cc1)C(F)(F)F

InChI 1/C22H18F3NO3/c1-28-19-6-4-3-5-17(19)18-13-14(7-12-20(18)29-2)21(27)26-16-10-8-15(9-11-16)22(23,24)25/h3-13H,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H18F3NO3/c1-28-19-6-4-3-5-17(19)18-13-14(7-12-20(18)29-2)21(27)26-16-10-8-15(9-11-16)22(23,24)25/h3-13H,1-2H3,(H,26,27)

AuxInfo 1/1/N:20,21,1,2,3,9,4,5,6,7,8,10,11,14,15,16,12,13,17,18,19,22,27,28,29,23,24,25,26/E:(8,9)(10,11)(23,24,25)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;s2;d4;;d3;s11s12;s4d11;s5d6;s7d8;d9s12;s10d13;s14;;;s15;s16s19;d19;s17s20;s18s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4789,2.9898,0;6.9342,-.0358,0;6.0579,-1.5332,0;6.0667,.4719,0;5.1903,-1.0255,0;-.8675,1.5027,0;2.6113,3.4976,0;2.6025,1.4924,0;.8675,1.5027,0;1.735,2.0001,0;3.4701,1.9898,0;6.9254,-1.0358,0;5.1903,-.0204,0;0,2.0104,0;1.735,3.0053,0;4.3332,1.4847,0;-.866,3.5104,0;.8778,4.5104,0;7.7885,-1.5409,0;4.3273,.4847,0;5.2021,1.9796,0;0,3.0104,0;.8719,3.5104,0;7.2834,-2.404,0;8.2936,-.6779,0;8.6515,-2.046,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.9137,3.2366,0;7.369,.211,0;6.0556,-2.0332,0;6.0711,.9719,0;4.7566,-1.2742,0;-1.3012,1.7514,0;2.6158,3.9975,0;2.6003,.9924,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.3778,4.5074,0;.3778,4.5133,0;.8808,5.0104,0;3.8928,.2373,0;

Duplicates CHEMBL5185307

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185307.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185307.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185307.sdf

Formula	C₂₂H₁₈F₃NO₃
MW	401.39
InChIKey	YLDYWYUUOMTYPJ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	5.7149
PSA	47.56
MR	104.078
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.86812
PM7_Total_Energy_ev	-5414.0772
PM7_Electronic_Energy_ev	-38673.09373
PM7_Dipole_Debye	7.77315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	406.77
PM7_COSMO_Volue_cubic_ang	451.69
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	2.8502226283987917
OPENEYE_Name	4-methoxy-3-(2-methoxyphenyl)-~{N}-[4-(trifluoromethyl)phenyl]benzamide
SMILES	c1ccc(c(c1)c2cc(ccc2OC)C(=O)Nc3ccc(cc3)C(F)(F)F)OC
Canonical_SMILES	COc1ccc(cc1c1ccccc1OC)C(=O)Nc1ccc(cc1)C(F)(F)F
InChI	1/C22H18F3NO3/c1-28-19-6-4-3-5-17(19)18-13-14(7-12-20(18)29-2)21(27)26-16-10-8-15(9-11-16)22(23,24)25/h3-13H,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H18F3NO3/c1-28-19-6-4-3-5-17(19)18-13-14(7-12-20(18)29-2)21(27)26-16-10-8-15(9-11-16)22(23,24)25/h3-13H,1-2H3,(H,26,27)
AuxInfo	1/1/N:20,21,1,2,3,9,4,5,6,7,8,10,11,14,15,16,12,13,17,18,19,22,27,28,29,23,24,25,26/E:(8,9)(10,11)(23,24,25)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;s2;d4;;d3;s11s12;s4d11;s5d6;s7d8;d9s12;s10d13;s14;;;s15;s16s19;d19;s17s20;s18s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4789,2.9898,0;6.9342,-.0358,0;6.0579,-1.5332,0;6.0667,.4719,0;5.1903,-1.0255,0;-.8675,1.5027,0;2.6113,3.4976,0;2.6025,1.4924,0;.8675,1.5027,0;1.735,2.0001,0;3.4701,1.9898,0;6.9254,-1.0358,0;5.1903,-.0204,0;0,2.0104,0;1.735,3.0053,0;4.3332,1.4847,0;-.866,3.5104,0;.8778,4.5104,0;7.7885,-1.5409,0;4.3273,.4847,0;5.2021,1.9796,0;0,3.0104,0;.8719,3.5104,0;7.2834,-2.404,0;8.2936,-.6779,0;8.6515,-2.046,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.9137,3.2366,0;7.369,.211,0;6.0556,-2.0332,0;6.0711,.9719,0;4.7566,-1.2742,0;-1.3012,1.7514,0;2.6158,3.9975,0;2.6003,.9924,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.3778,4.5074,0;.3778,4.5133,0;.8808,5.0104,0;3.8928,.2373,0;
Duplicates	CHEMBL5185307
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185307.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185307.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185307.sdf