CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190177 (2532349)

Formula C₂₁H₂₅F₃N₂O

MW 378.44

InChIKey VNDLJFLUKCYUOZ-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 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.97

logP 6.3724

PSA 41.13

MR 103.584

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.16501

PM7_Total_Energy_ev -4982.88389

PM7_Electronic_Energy_ev -33594.94206

PM7_Dipole_Debye 3.14479

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.926

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 428.28

PM7_COSMO_Volue_cubic_ang 462.61

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 7.926

PM7_Energy_Gap_ev 6.901

PM7_Global_Hardness_ev 3.4505

PM7_Global_Softness_ev 0.2898130705694827

PM7_Chemical_Potential_ev -4.4755

PM7_Electronigativity_ev 4.4755

PM7_Back_Donation_Energy_ev -0.862625

PM7_Electrophilicity_ev 2.9024924286335314

OPENEYE_Name ~{N}-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide

SMILES c1cc(ccc1CNc2ccc(cc2)NC(=O)CCCCCC)C(F)(F)F

Canonical_SMILES CCCCCCC(=O)Nc1ccc(cc1)NCc1ccc(cc1)C(F)(F)F

InChI 1/C21H25F3N2O/c1-2-3-4-5-6-20(27)26-19-13-11-18(12-14-19)25-15-16-7-9-17(10-8-16)21(22,23)24/h7-14,25H,2-6,15H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C21H25F3N2O/c1-2-3-4-5-6-20(27)26-19-13-11-18(12-14-19)25-15-16-7-9-17(10-8-16)21(22,23)24/h7-14,25H,2-6,15H2,1H3,(H,26,27)

AuxInfo 1/1/N:14,17,19,20,18,16,1,2,3,4,7,8,5,6,15,9,10,12,11,13,21,25,26,27,23,22,24/E:(7,8)(9,10)(11,12)(13,14)(22,23,24)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s9;s13;s14;s16;s17;s18s19;s10;s11s13;s12s15;d13;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,-2.5052,0;1.7425,-4.0077,0;1.7395,-2.0026,0;.872,-3.5051,0;;0,2.0104,0;2.6071,-3.5052,0;.866,-2.5,0;3.4731,-5.0052,0;8.6693,-8.0052,0;0,-1,0;4.3391,-5.5052,0;7.8032,-7.5052,0;5.2052,-6.0052,0;6.9372,-7.0052,0;6.0712,-6.5052,0;0,3.0104,0;3.4731,-4.0052,0;0,-2,0;2.6071,-5.5052,0;-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;3.0434,-2.2558,0;1.7432,-4.5077,0;1.7409,-1.5026,0;.4397,-3.7564,0;8.4193,-8.4382,0;8.9193,-7.5722,0;9.1023,-8.2552,0;-.5,-1,0;.5,-1,0;4.0891,-5.9382,0;4.5891,-5.0722,0;8.0532,-7.0722,0;7.5532,-7.9382,0;4.9552,-6.4382,0;5.4552,-5.5722,0;7.1872,-6.5722,0;6.6872,-7.4382,0;5.8212,-6.9382,0;6.3212,-6.0722,0;3.9061,-3.7552,0;-.433,-2.25,0;

Duplicates CHEMBL5190177

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190177.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190177.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190177.sdf

Formula	C₂₁H₂₅F₃N₂O
MW	378.44
InChIKey	VNDLJFLUKCYUOZ-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	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.97
logP	6.3724
PSA	41.13
MR	103.584
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.16501
PM7_Total_Energy_ev	-4982.88389
PM7_Electronic_Energy_ev	-33594.94206
PM7_Dipole_Debye	3.14479
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.926
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	428.28
PM7_COSMO_Volue_cubic_ang	462.61
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	7.926
PM7_Energy_Gap_ev	6.901
PM7_Global_Hardness_ev	3.4505
PM7_Global_Softness_ev	0.2898130705694827
PM7_Chemical_Potential_ev	-4.4755
PM7_Electronigativity_ev	4.4755
PM7_Back_Donation_Energy_ev	-0.862625
PM7_Electrophilicity_ev	2.9024924286335314
OPENEYE_Name	~{N}-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide
SMILES	c1cc(ccc1CNc2ccc(cc2)NC(=O)CCCCCC)C(F)(F)F
Canonical_SMILES	CCCCCCC(=O)Nc1ccc(cc1)NCc1ccc(cc1)C(F)(F)F
InChI	1/C21H25F3N2O/c1-2-3-4-5-6-20(27)26-19-13-11-18(12-14-19)25-15-16-7-9-17(10-8-16)21(22,23)24/h7-14,25H,2-6,15H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C21H25F3N2O/c1-2-3-4-5-6-20(27)26-19-13-11-18(12-14-19)25-15-16-7-9-17(10-8-16)21(22,23)24/h7-14,25H,2-6,15H2,1H3,(H,26,27)
AuxInfo	1/1/N:14,17,19,20,18,16,1,2,3,4,7,8,5,6,15,9,10,12,11,13,21,25,26,27,23,22,24/E:(7,8)(9,10)(11,12)(13,14)(22,23,24)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s9;s13;s14;s16;s17;s18s19;s10;s11s13;s12s15;d13;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,-2.5052,0;1.7425,-4.0077,0;1.7395,-2.0026,0;.872,-3.5051,0;;0,2.0104,0;2.6071,-3.5052,0;.866,-2.5,0;3.4731,-5.0052,0;8.6693,-8.0052,0;0,-1,0;4.3391,-5.5052,0;7.8032,-7.5052,0;5.2052,-6.0052,0;6.9372,-7.0052,0;6.0712,-6.5052,0;0,3.0104,0;3.4731,-4.0052,0;0,-2,0;2.6071,-5.5052,0;-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;3.0434,-2.2558,0;1.7432,-4.5077,0;1.7409,-1.5026,0;.4397,-3.7564,0;8.4193,-8.4382,0;8.9193,-7.5722,0;9.1023,-8.2552,0;-.5,-1,0;.5,-1,0;4.0891,-5.9382,0;4.5891,-5.0722,0;8.0532,-7.0722,0;7.5532,-7.9382,0;4.9552,-6.4382,0;5.4552,-5.5722,0;7.1872,-6.5722,0;6.6872,-7.4382,0;5.8212,-6.9382,0;6.3212,-6.0722,0;3.9061,-3.7552,0;-.433,-2.25,0;
Duplicates	CHEMBL5190177
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190177.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190177.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190177.sdf