CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193860 (2536411)

Formula C₂₁H₂₅F₃N₂O

MW 378.44

InChIKey LEBUGOZDWVYSCP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 6.1017

PSA 55.12

MR 103.389

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.98302

PM7_Total_Energy_ev -4983.35146

PM7_Electronic_Energy_ev -35329.34586

PM7_Dipole_Debye 6.79089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.403

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 406.22

PM7_COSMO_Volue_cubic_ang 468.24

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 8.403

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -4.519

PM7_Electronigativity_ev 4.519

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 2.6289084706488155

OPENEYE_Name ~{N}-[2-amino-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,3-dimethyl-butanamide

SMILES c1cc(ccc1CCc2ccc(c(c2)N)NC(=O)CC(C)(C)C)C(F)(F)F

Canonical_SMILES O=C(CC(C)(C)C)Nc1ccc(cc1N)CCc1ccc(cc1)C(F)(F)F

InChI 1/C21H25F3N2O/c1-20(2,3)13-19(27)26-18-11-8-15(12-17(18)25)5-4-14-6-9-16(10-7-14)21(22,23)24/h6-12H,4-5,13,25H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C21H25F3N2O/c1-20(2,3)13-19(27)26-18-11-8-15(12-17(18)25)5-4-14-6-9-16(10-7-14)21(22,23)24/h6-12H,4-5,13,25H2,1-3H3,(H,26,27)

AuxInfo 1/1/N:14,15,16,17,18,1,2,5,3,4,6,7,19,8,10,9,12,11,13,21,20,25,26,27,22,23,24/E:(1,2,3)(6,7)(9,10)(22,23,24)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;;;s8;s10s17;s13;s9;s14s15s16s19;s12;s11s13;d13;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,-3.5013,0;.8697,-4.5013,0;-.8698,-3.5039,0;;0,2.0104,0;0,-3,0;-.0001,-5.0052,0;-.8743,-4.509,0;.8758,-7.2513,0;3.4673,-5.7399,0;2.0996,-5.3799,0;3.1072,-7.1075,0;0,-1,0;0,-2,0;1.7396,-6.7475,0;0,3.0104,0;2.6034,-6.2437,0;-1.7396,-5.0103,0;.0076,-6.7551,0;.8802,-8.2513,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-3.2506,0;1.3034,-4.75,0;-1.3024,-3.2532,0;3.7192,-6.1718,0;3.2153,-5.308,0;3.8992,-5.488,0;2.5315,-5.128,0;1.6677,-5.6318,0;1.8477,-4.948,0;2.6753,-7.3594,0;3.5391,-6.8556,0;3.3591,-7.5394,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.9915,-7.1794,0;1.4877,-6.3156,0;-1.7388,-5.5103,0;-2.1729,-4.7609,0;-.4243,-7.007,0;

Duplicates CHEMBL5193860

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193860.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193860.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193860.sdf

Formula	C₂₁H₂₅F₃N₂O
MW	378.44
InChIKey	LEBUGOZDWVYSCP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	6.1017
PSA	55.12
MR	103.389
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.98302
PM7_Total_Energy_ev	-4983.35146
PM7_Electronic_Energy_ev	-35329.34586
PM7_Dipole_Debye	6.79089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.403
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	406.22
PM7_COSMO_Volue_cubic_ang	468.24
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	8.403
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-4.519
PM7_Electronigativity_ev	4.519
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	2.6289084706488155
OPENEYE_Name	~{N}-[2-amino-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,3-dimethyl-butanamide
SMILES	c1cc(ccc1CCc2ccc(c(c2)N)NC(=O)CC(C)(C)C)C(F)(F)F
Canonical_SMILES	O=C(CC(C)(C)C)Nc1ccc(cc1N)CCc1ccc(cc1)C(F)(F)F
InChI	1/C21H25F3N2O/c1-20(2,3)13-19(27)26-18-11-8-15(12-17(18)25)5-4-14-6-9-16(10-7-14)21(22,23)24/h6-12H,4-5,13,25H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C21H25F3N2O/c1-20(2,3)13-19(27)26-18-11-8-15(12-17(18)25)5-4-14-6-9-16(10-7-14)21(22,23)24/h6-12H,4-5,13,25H2,1-3H3,(H,26,27)
AuxInfo	1/1/N:14,15,16,17,18,1,2,5,3,4,6,7,19,8,10,9,12,11,13,21,20,25,26,27,22,23,24/E:(1,2,3)(6,7)(9,10)(22,23,24)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;;;s8;s10s17;s13;s9;s14s15s16s19;s12;s11s13;d13;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,-3.5013,0;.8697,-4.5013,0;-.8698,-3.5039,0;;0,2.0104,0;0,-3,0;-.0001,-5.0052,0;-.8743,-4.509,0;.8758,-7.2513,0;3.4673,-5.7399,0;2.0996,-5.3799,0;3.1072,-7.1075,0;0,-1,0;0,-2,0;1.7396,-6.7475,0;0,3.0104,0;2.6034,-6.2437,0;-1.7396,-5.0103,0;.0076,-6.7551,0;.8802,-8.2513,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-3.2506,0;1.3034,-4.75,0;-1.3024,-3.2532,0;3.7192,-6.1718,0;3.2153,-5.308,0;3.8992,-5.488,0;2.5315,-5.128,0;1.6677,-5.6318,0;1.8477,-4.948,0;2.6753,-7.3594,0;3.5391,-6.8556,0;3.3591,-7.5394,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.9915,-7.1794,0;1.4877,-6.3156,0;-1.7388,-5.5103,0;-2.1729,-4.7609,0;-.4243,-7.007,0;
Duplicates	CHEMBL5193860
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193860.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193860.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193860.sdf