CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192815 (2535255)

Formula C₂₂H₁₈F₃NO₃

MW 401.39

InChIKey AJRMZNWJUJNQHW-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 -201.15219

PM7_Total_Energy_ev -5414.05348

PM7_Electronic_Energy_ev -38220.14347

PM7_Dipole_Debye 7.94355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 405.14

PM7_COSMO_Volue_cubic_ang 453.24

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 3.128142390515364

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

SMILES c1cc(cc(c1)OC)c2cc(ccc2OC)C(=O)Nc3ccc(cc3)C(F)(F)F

Canonical_SMILES COc1ccc(cc1c1cccc(c1)OC)C(=O)Nc1ccc(cc1)C(F)(F)F

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

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

AuxInfo 1/1/N:20,21,1,2,8,3,4,5,6,7,9,11,10,12,14,15,16,17,13,18,19,22,27,28,29,23,24,25,26/E:(7,8)(9,10)(23,24,25)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;;;s2d11;s10s12;s3d10;s4d5;s6d7;d8s11;s9d13;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;;3.4723,-1.0011,0;6.9409,2.0093,0;6.0712,3.5106,0;6.0711,1.5054,0;5.2014,3.0067,0;-.8675,1.5027,0;2.6026,-1.505,0;2.6026,.5002,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-.0011,0;6.9365,3.0093,0;5.197,2.0015,0;0,2.0104,0;1.7284,-1.0089,0;4.3332,.5002,0;-.866,3.5104,0;.8646,-2.5102,0;7.8018,3.5106,0;4.3317,1.5002,0;5.2,.0015,0;0,3.0104,0;.8631,-1.5102,0;7.3005,4.3759,0;8.3031,2.6454,0;8.6671,4.0119,0;-1.3001,.2469,0;0,-.5,0;3.9061,-1.2498,0;7.3747,1.7606,0;6.0711,4.0106,0;6.0734,1.0054,0;4.7687,3.2573,0;-1.3012,1.7514,0;2.6048,-2.005,0;2.6025,1.0002,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.3646,-2.5094,0;.3646,-2.5109,0;.8654,-3.0102,0;3.8983,1.7496,0;

Duplicates CHEMBL5192815

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192815.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192815.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192815.sdf

Formula	C₂₂H₁₈F₃NO₃
MW	401.39
InChIKey	AJRMZNWJUJNQHW-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	-201.15219
PM7_Total_Energy_ev	-5414.05348
PM7_Electronic_Energy_ev	-38220.14347
PM7_Dipole_Debye	7.94355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	405.14
PM7_COSMO_Volue_cubic_ang	453.24
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	3.128142390515364
OPENEYE_Name	4-methoxy-3-(3-methoxyphenyl)-~{N}-[4-(trifluoromethyl)phenyl]benzamide
SMILES	c1cc(cc(c1)OC)c2cc(ccc2OC)C(=O)Nc3ccc(cc3)C(F)(F)F
Canonical_SMILES	COc1ccc(cc1c1cccc(c1)OC)C(=O)Nc1ccc(cc1)C(F)(F)F
InChI	1/C22H18F3NO3/c1-28-18-5-3-4-14(12-18)19-13-15(6-11-20(19)29-2)21(27)26-17-9-7-16(8-10-17)22(23,24)25/h3-13H,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H18F3NO3/c1-28-18-5-3-4-14(12-18)19-13-15(6-11-20(19)29-2)21(27)26-17-9-7-16(8-10-17)22(23,24)25/h3-13H,1-2H3,(H,26,27)
AuxInfo	1/1/N:20,21,1,2,8,3,4,5,6,7,9,11,10,12,14,15,16,17,13,18,19,22,27,28,29,23,24,25,26/E:(7,8)(9,10)(23,24,25)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;;;s2d11;s10s12;s3d10;s4d5;s6d7;d8s11;s9d13;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;;3.4723,-1.0011,0;6.9409,2.0093,0;6.0712,3.5106,0;6.0711,1.5054,0;5.2014,3.0067,0;-.8675,1.5027,0;2.6026,-1.505,0;2.6026,.5002,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-.0011,0;6.9365,3.0093,0;5.197,2.0015,0;0,2.0104,0;1.7284,-1.0089,0;4.3332,.5002,0;-.866,3.5104,0;.8646,-2.5102,0;7.8018,3.5106,0;4.3317,1.5002,0;5.2,.0015,0;0,3.0104,0;.8631,-1.5102,0;7.3005,4.3759,0;8.3031,2.6454,0;8.6671,4.0119,0;-1.3001,.2469,0;0,-.5,0;3.9061,-1.2498,0;7.3747,1.7606,0;6.0711,4.0106,0;6.0734,1.0054,0;4.7687,3.2573,0;-1.3012,1.7514,0;2.6048,-2.005,0;2.6025,1.0002,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.3646,-2.5094,0;.3646,-2.5109,0;.8654,-3.0102,0;3.8983,1.7496,0;
Duplicates	CHEMBL5192815
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192815.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192815.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192815.sdf