CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190581 (2532815)

Formula C₂₂H₂₈F₃N₃O

MW 407.48

InChIKey XMTJNBHGNKHGIY-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 6.9259

PSA 67.15

MR 112.796

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.55351

PM7_Total_Energy_ev -5332.63711

PM7_Electronic_Energy_ev -37765.59517

PM7_Dipole_Debye 4.06646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.796

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 460.1

PM7_COSMO_Volue_cubic_ang 499.26

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 7.796

PM7_Energy_Gap_ev 6.77

PM7_Global_Hardness_ev 3.385

PM7_Global_Softness_ev 0.29542097488921715

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -0.84625

PM7_Electrophilicity_ev 2.8739912850812406

OPENEYE_Name ~{N}-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide

SMILES c1cc(ccc1CNc2ccc(c(c2)N)NC(=O)CCCCCCC)C(F)(F)F

Canonical_SMILES CCCCCCCC(=O)Nc1ccc(cc1N)NCc1ccc(cc1)C(F)(F)F

InChI 1/C22H28F3N3O/c1-2-3-4-5-6-7-21(29)28-20-13-12-18(14-19(20)26)27-15-16-8-10-17(11-9-16)22(23,24)25/h8-14,27H,2-7,15,26H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C22H28F3N3O/c1-2-3-4-5-6-7-21(29)28-20-13-12-18(14-19(20)26)27-15-16-8-10-17(11-9-16)22(23,24)25/h8-14,27H,2-7,15,26H2,1H3,(H,28,29)

AuxInfo 1/1/N:14,17,19,21,20,18,16,1,2,3,4,5,6,7,15,8,9,10,12,11,13,22,27,28,29,23,25,24,26/E:(8,9)(10,11)(23,24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;s8;s13;s14;s16;s17;s18;s19s20;s9;s12;s11s13;s10s15;d13;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.5,0;1.7313,-4.0038,0;1.7373,-1.9987,0;;0,2.0104,0;.866,-2.5,0;2.6026,-3.5025,0;2.61,-2.4974,0;3.462,-5.0063,0;9.5087,-8.5329,0;0,-1,0;4.3258,-5.5101,0;8.6449,-8.0291,0;5.1896,-6.0139,0;7.7811,-7.5253,0;6.0535,-6.5177,0;6.9173,-7.0215,0;0,3.0104,0;3.4767,-1.9986,0;3.4664,-4.0063,0;0,-2,0;2.5938,-5.5025,0;-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;.4341,-3.7494,0;1.7299,-4.5038,0;1.7365,-1.4987,0;9.7606,-8.101,0;9.2568,-8.9648,0;9.9406,-8.7848,0;-.5,-1,0;.5,-1,0;4.0739,-5.942,0;4.5777,-5.0782,0;8.393,-8.461,0;8.8968,-7.5972,0;5.4416,-5.582,0;4.9377,-6.4458,0;7.5292,-7.9572,0;8.033,-7.0934,0;6.3054,-6.0858,0;5.8016,-6.9496,0;6.6654,-7.4534,0;7.1692,-6.5896,0;3.4775,-1.4986,0;3.9094,-2.2492,0;3.9005,-3.7582,0;-.433,-2.25,0;

Duplicates CHEMBL5190581

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190581.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190581.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190581.sdf

Formula	C₂₂H₂₈F₃N₃O
MW	407.48
InChIKey	XMTJNBHGNKHGIY-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	6.9259
PSA	67.15
MR	112.796
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.55351
PM7_Total_Energy_ev	-5332.63711
PM7_Electronic_Energy_ev	-37765.59517
PM7_Dipole_Debye	4.06646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.796
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	460.1
PM7_COSMO_Volue_cubic_ang	499.26
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	7.796
PM7_Energy_Gap_ev	6.77
PM7_Global_Hardness_ev	3.385
PM7_Global_Softness_ev	0.29542097488921715
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-0.84625
PM7_Electrophilicity_ev	2.8739912850812406
OPENEYE_Name	~{N}-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide
SMILES	c1cc(ccc1CNc2ccc(c(c2)N)NC(=O)CCCCCCC)C(F)(F)F
Canonical_SMILES	CCCCCCCC(=O)Nc1ccc(cc1N)NCc1ccc(cc1)C(F)(F)F
InChI	1/C22H28F3N3O/c1-2-3-4-5-6-7-21(29)28-20-13-12-18(14-19(20)26)27-15-16-8-10-17(11-9-16)22(23,24)25/h8-14,27H,2-7,15,26H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C22H28F3N3O/c1-2-3-4-5-6-7-21(29)28-20-13-12-18(14-19(20)26)27-15-16-8-10-17(11-9-16)22(23,24)25/h8-14,27H,2-7,15,26H2,1H3,(H,28,29)
AuxInfo	1/1/N:14,17,19,21,20,18,16,1,2,3,4,5,6,7,15,8,9,10,12,11,13,22,27,28,29,23,25,24,26/E:(8,9)(10,11)(23,24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;s8;s13;s14;s16;s17;s18;s19s20;s9;s12;s11s13;s10s15;d13;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.5,0;1.7313,-4.0038,0;1.7373,-1.9987,0;;0,2.0104,0;.866,-2.5,0;2.6026,-3.5025,0;2.61,-2.4974,0;3.462,-5.0063,0;9.5087,-8.5329,0;0,-1,0;4.3258,-5.5101,0;8.6449,-8.0291,0;5.1896,-6.0139,0;7.7811,-7.5253,0;6.0535,-6.5177,0;6.9173,-7.0215,0;0,3.0104,0;3.4767,-1.9986,0;3.4664,-4.0063,0;0,-2,0;2.5938,-5.5025,0;-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;.4341,-3.7494,0;1.7299,-4.5038,0;1.7365,-1.4987,0;9.7606,-8.101,0;9.2568,-8.9648,0;9.9406,-8.7848,0;-.5,-1,0;.5,-1,0;4.0739,-5.942,0;4.5777,-5.0782,0;8.393,-8.461,0;8.8968,-7.5972,0;5.4416,-5.582,0;4.9377,-6.4458,0;7.5292,-7.9572,0;8.033,-7.0934,0;6.3054,-6.0858,0;5.8016,-6.9496,0;6.6654,-7.4534,0;7.1692,-6.5896,0;3.4775,-1.4986,0;3.9094,-2.2492,0;3.9005,-3.7582,0;-.433,-2.25,0;
Duplicates	CHEMBL5190581
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190581.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190581.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190581.sdf