CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189606_m2_p7 (2531698)

Formula C₂₂H₂₀F₃N₂O

MW 385.41

InChIKey GUPXKRHBNMCRSB-PHBVVWIKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 4.4763

PSA 56.74

MR 103.135

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.90255

PM7_Total_Energy_ev -5031.03087

PM7_Electronic_Energy_ev -38418.89812

PM7_Dipole_Debye 14.48321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.15

PM7_LUMO_Energy_ev -3.415

PM7_COSMO_Area_square_ang 383.52

PM7_COSMO_Volue_cubic_ang 446.38

PM7_Electron_Affinity_ev 3.415

PM7_Ionization_Energy_ev 12.15

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -7.7825

PM7_Electronigativity_ev 7.7825

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 6.93386448196909

OPENEYE_Name [(2~{R})-2-phenyl-2-[[3-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]ammonium

SMILES c1ccc(cc1)C(C[NH3+])NC(=O)c2cccc(c2)c3ccccc3C(F)(F)F

Canonical_SMILES [NH3+]C[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)/p+1/fC22H20F3N2O/h26-27H/q+1

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)/p+1/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:48cCCCCCCCCCCCCCCCCCCCCCCN+NOFFFHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-2,3.2604,0;-2,4.2604,0;-.433,5.0104,0;-2.5,3.7604,0;

Duplicates CHEMBL5189606_m2_p7;CHEMBL5222030_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189606_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189606_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189606_m2_p7.sdf

Formula	C₂₂H₂₀F₃N₂O
MW	385.41
InChIKey	GUPXKRHBNMCRSB-PHBVVWIKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	4.4763
PSA	56.74
MR	103.135
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.90255
PM7_Total_Energy_ev	-5031.03087
PM7_Electronic_Energy_ev	-38418.89812
PM7_Dipole_Debye	14.48321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.15
PM7_LUMO_Energy_ev	-3.415
PM7_COSMO_Area_square_ang	383.52
PM7_COSMO_Volue_cubic_ang	446.38
PM7_Electron_Affinity_ev	3.415
PM7_Ionization_Energy_ev	12.15
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-7.7825
PM7_Electronigativity_ev	7.7825
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	6.93386448196909
OPENEYE_Name	[(2~{R})-2-phenyl-2-[[3-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]ammonium
SMILES	c1ccc(cc1)C(C[NH3+])NC(=O)c2cccc(c2)c3ccccc3C(F)(F)F
Canonical_SMILES	[NH3+]C[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)/p+1/fC22H20F3N2O/h26-27H/q+1
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)/p+1/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:48cCCCCCCCCCCCCCCCCCCCCCCN+NOFFFHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-2,3.2604,0;-2,4.2604,0;-.433,5.0104,0;-2.5,3.7604,0;
Duplicates	CHEMBL5189606_m2_p7;CHEMBL5222030_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189606_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189606_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189606_m2_p7.sdf