CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189606_m2_p0 (2531697)

Formula C₂₂H₁₉F₃N₂O

MW 384.4

InChIKey GUPXKRHBNMCRSB-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 5.8934

PSA 55.12

MR 101.878

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.02779

PM7_Total_Energy_ev -5023.64942

PM7_Electronic_Energy_ev -38360.89198

PM7_Dipole_Debye 6.71978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.384

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 381.24

PM7_COSMO_Volue_cubic_ang 448.79

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 9.384

PM7_Energy_Gap_ev 8.504

PM7_Global_Hardness_ev 4.252

PM7_Global_Softness_ev 0.23518344308560676

PM7_Chemical_Potential_ev -5.132

PM7_Electronigativity_ev 5.132

PM7_Back_Donation_Energy_ev -1.063

PM7_Electrophilicity_ev 3.097063029162747

OPENEYE_Name ~{N}-[(1~{R})-2-amino-1-phenyl-ethyl]-3-[2-(trifluoromethyl)phenyl]benzamide

SMILES c1ccc(cc1)C(CN)NC(=O)c2cccc(c2)c3ccccc3C(F)(F)F

Canonical_SMILES NC[C@@H](c1ccccc1)NC(=O)c1cccc(c1)c1ccccc1C(F)(F)F

InChI 1/C22H19F3N2O/c23-22(24,25)19-12-5-4-11-18(19)16-9-6-10-17(13-16)21(28)27-20(14-26)15-7-2-1-3-8-15/h1-13,20H,14,26H2,(H,27,28)/f/h27H

InChI_3D 1S/C22H19F3N2O/c23-22(24,25)19-12-5-4-11-18(19)16-9-6-10-17(13-16)21(28)27-20(14-26)15-7-2-1-3-8-15/h1-13,20H,14,26H2,(H,27,28)/t20-/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,6,10,11,8,9,7,12,13,20,17,14,16,15,18,21,19,22,26,27,28,23,24,25/E:(2,3)(7,8)(23,24,25)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;d6;s6;s3;d4;s5;;s8d13;d7s14;d9s13;d10s11;d12s15;s16;;s17s20;s18;s20;s19s21;d19;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s23;s23;s24;/rC:;4.9829,8.6478,0;-.8675,.4975,0;.8675,.4975,0;4.9873,9.6478,0;-.0015,7.7733,0;4.1176,8.1466,0;.866,8.2708,0;-.0015,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;4.1176,10.1517,0;1.7335,6.7681,0;1.7335,7.7733,0;3.2478,8.6505,0;.866,6.2604,0;0,2.0104,0;3.2434,9.6556,0;.866,5.2604,0;-1,3.7604,0;0,3.7604,0;2.3781,10.1569,0;-2,3.7604,0;0,4.7604,0;1.7321,4.7604,0;2.8794,11.0222,0;1.8768,9.2917,0;1.5128,10.6582,0;0,-.5,0;5.4156,8.3972,0;-1.3001,.2469,0;1.3001,.2469,0;5.4211,9.8966,0;-.4341,8.0239,0;4.1175,7.6466,0;.866,8.7708,0;-.4352,6.5194,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1198,10.6517,0;2.1673,6.5194,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2.25,3.3274,0;-2.25,4.1934,0;-.433,5.0104,0;

Duplicates CHEMBL5189606_m2_p0;CHEMBL5222030_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189606_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189606_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189606_m2_p0.sdf

Formula	C₂₂H₁₉F₃N₂O
MW	384.4
InChIKey	GUPXKRHBNMCRSB-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	5.8934
PSA	55.12
MR	101.878
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.02779
PM7_Total_Energy_ev	-5023.64942
PM7_Electronic_Energy_ev	-38360.89198
PM7_Dipole_Debye	6.71978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.384
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	381.24
PM7_COSMO_Volue_cubic_ang	448.79
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	9.384
PM7_Energy_Gap_ev	8.504
PM7_Global_Hardness_ev	4.252
PM7_Global_Softness_ev	0.23518344308560676
PM7_Chemical_Potential_ev	-5.132
PM7_Electronigativity_ev	5.132
PM7_Back_Donation_Energy_ev	-1.063
PM7_Electrophilicity_ev	3.097063029162747
OPENEYE_Name	~{N}-[(1~{R})-2-amino-1-phenyl-ethyl]-3-[2-(trifluoromethyl)phenyl]benzamide
SMILES	c1ccc(cc1)C(CN)NC(=O)c2cccc(c2)c3ccccc3C(F)(F)F
Canonical_SMILES	NC[C@@H](c1ccccc1)NC(=O)c1cccc(c1)c1ccccc1C(F)(F)F
InChI	1/C22H19F3N2O/c23-22(24,25)19-12-5-4-11-18(19)16-9-6-10-17(13-16)21(28)27-20(14-26)15-7-2-1-3-8-15/h1-13,20H,14,26H2,(H,27,28)/f/h27H
InChI_3D	1S/C22H19F3N2O/c23-22(24,25)19-12-5-4-11-18(19)16-9-6-10-17(13-16)21(28)27-20(14-26)15-7-2-1-3-8-15/h1-13,20H,14,26H2,(H,27,28)/t20-/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,6,10,11,8,9,7,12,13,20,17,14,16,15,18,21,19,22,26,27,28,23,24,25/E:(2,3)(7,8)(23,24,25)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;d6;s6;s3;d4;s5;;s8d13;d7s14;d9s13;d10s11;d12s15;s16;;s17s20;s18;s20;s19s21;d19;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s23;s23;s24;/rC:;4.9829,8.6478,0;-.8675,.4975,0;.8675,.4975,0;4.9873,9.6478,0;-.0015,7.7733,0;4.1176,8.1466,0;.866,8.2708,0;-.0015,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;4.1176,10.1517,0;1.7335,6.7681,0;1.7335,7.7733,0;3.2478,8.6505,0;.866,6.2604,0;0,2.0104,0;3.2434,9.6556,0;.866,5.2604,0;-1,3.7604,0;0,3.7604,0;2.3781,10.1569,0;-2,3.7604,0;0,4.7604,0;1.7321,4.7604,0;2.8794,11.0222,0;1.8768,9.2917,0;1.5128,10.6582,0;0,-.5,0;5.4156,8.3972,0;-1.3001,.2469,0;1.3001,.2469,0;5.4211,9.8966,0;-.4341,8.0239,0;4.1175,7.6466,0;.866,8.7708,0;-.4352,6.5194,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1198,10.6517,0;2.1673,6.5194,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2.25,3.3274,0;-2.25,4.1934,0;-.433,5.0104,0;
Duplicates	CHEMBL5189606_m2_p0;CHEMBL5222030_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189606_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189606_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189606_m2_p0.sdf