CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185876 (2527689)

Formula C₂₃H₂₈F₃N₃O₂

MW 435.49

InChIKey PGMNMPWWUQLZPY-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.05

logP 6.4038

PSA 75.43

MR 117.897

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.93967

PM7_Total_Energy_ev -5750.88187

PM7_Electronic_Energy_ev -43944.6782

PM7_Dipole_Debye 5.9746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.23

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 466.48

PM7_COSMO_Volue_cubic_ang 522.78

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 8.23

PM7_Energy_Gap_ev 7.309

PM7_Global_Hardness_ev 3.6545

PM7_Global_Softness_ev 0.27363524421945545

PM7_Chemical_Potential_ev -4.5755

PM7_Electronigativity_ev 4.5755

PM7_Back_Donation_Energy_ev -0.913625

PM7_Electrophilicity_ev 2.8643043165959776

OPENEYE_Name ~{N}-[4-[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-amino-phenyl]heptanamide

SMILES c1cc(ccc1CN(c2ccc(c(c2)N)NC(=O)CCCCCC)C(=O)C)C(F)(F)F

Canonical_SMILES CCCCCCC(=O)Nc1ccc(cc1N)N(C(=O)C)Cc1ccc(cc1)C(F)(F)F

InChI 1/C23H28F3N3O2/c1-3-4-5-6-7-22(31)28-21-13-12-19(14-20(21)27)29(16(2)30)15-17-8-10-18(11-9-17)23(24,25)26/h8-14H,3-7,15,27H2,1-2H3,(H,28,31)/f/h28H

InChI_3D 1S/C23H28F3N3O2/c1-3-4-5-6-7-22(31)28-21-13-12-19(14-20(21)27)29(16(2)30)15-17-8-10-18(11-9-17)23(24,25)26/h8-14H,3-7,15,27H2,1-2H3,(H,28,31)

AuxInfo 1/1/N:16,15,19,21,22,20,18,1,2,3,4,5,6,7,17,13,8,9,10,12,11,14,23,29,30,31,24,25,26,27,28/E:(8,9)(10,11)(24,25,26)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;s13;;s8;s14;s16;s18;s19;s20s21;s9;s12;s11s14;s10s13s17;d13;d14;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;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;-.866,-2.5,0;3.462,-5.0063,0;-1.7321,-2,0;8.6449,-8.0291,0;0,-1,0;4.3258,-5.5101,0;7.7811,-7.5253,0;5.1896,-6.0139,0;6.9173,-7.0215,0;6.0535,-6.5177,0;0,3.0104,0;3.4767,-1.9986,0;3.4664,-4.0063,0;0,-2,0;-.866,-3.5,0;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;-1.4821,-1.567,0;-2.1651,-1.75,0;-1.9821,-2.433,0;8.393,-8.461,0;8.8968,-7.5972,0;9.0768,-8.281,0;-.5,-1,0;.5,-1,0;4.0739,-5.942,0;4.5777,-5.0782,0;8.033,-7.0934,0;7.5292,-7.9572,0;4.9377,-6.4458,0;5.4416,-5.582,0;7.1692,-6.5896,0;6.6654,-7.4534,0;5.8016,-6.9496,0;6.3054,-6.0858,0;3.4775,-1.4986,0;3.9094,-2.2492,0;3.9005,-3.7582,0;

Duplicates CHEMBL5185876

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185876.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185876.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185876.sdf

Formula	C₂₃H₂₈F₃N₃O₂
MW	435.49
InChIKey	PGMNMPWWUQLZPY-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.05
logP	6.4038
PSA	75.43
MR	117.897
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.93967
PM7_Total_Energy_ev	-5750.88187
PM7_Electronic_Energy_ev	-43944.6782
PM7_Dipole_Debye	5.9746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.23
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	466.48
PM7_COSMO_Volue_cubic_ang	522.78
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	8.23
PM7_Energy_Gap_ev	7.309
PM7_Global_Hardness_ev	3.6545
PM7_Global_Softness_ev	0.27363524421945545
PM7_Chemical_Potential_ev	-4.5755
PM7_Electronigativity_ev	4.5755
PM7_Back_Donation_Energy_ev	-0.913625
PM7_Electrophilicity_ev	2.8643043165959776
OPENEYE_Name	~{N}-[4-[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-amino-phenyl]heptanamide
SMILES	c1cc(ccc1CN(c2ccc(c(c2)N)NC(=O)CCCCCC)C(=O)C)C(F)(F)F
Canonical_SMILES	CCCCCCC(=O)Nc1ccc(cc1N)N(C(=O)C)Cc1ccc(cc1)C(F)(F)F
InChI	1/C23H28F3N3O2/c1-3-4-5-6-7-22(31)28-21-13-12-19(14-20(21)27)29(16(2)30)15-17-8-10-18(11-9-17)23(24,25)26/h8-14H,3-7,15,27H2,1-2H3,(H,28,31)/f/h28H
InChI_3D	1S/C23H28F3N3O2/c1-3-4-5-6-7-22(31)28-21-13-12-19(14-20(21)27)29(16(2)30)15-17-8-10-18(11-9-17)23(24,25)26/h8-14H,3-7,15,27H2,1-2H3,(H,28,31)
AuxInfo	1/1/N:16,15,19,21,22,20,18,1,2,3,4,5,6,7,17,13,8,9,10,12,11,14,23,29,30,31,24,25,26,27,28/E:(8,9)(10,11)(24,25,26)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;s13;;s8;s14;s16;s18;s19;s20s21;s9;s12;s11s14;s10s13s17;d13;d14;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;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;-.866,-2.5,0;3.462,-5.0063,0;-1.7321,-2,0;8.6449,-8.0291,0;0,-1,0;4.3258,-5.5101,0;7.7811,-7.5253,0;5.1896,-6.0139,0;6.9173,-7.0215,0;6.0535,-6.5177,0;0,3.0104,0;3.4767,-1.9986,0;3.4664,-4.0063,0;0,-2,0;-.866,-3.5,0;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;-1.4821,-1.567,0;-2.1651,-1.75,0;-1.9821,-2.433,0;8.393,-8.461,0;8.8968,-7.5972,0;9.0768,-8.281,0;-.5,-1,0;.5,-1,0;4.0739,-5.942,0;4.5777,-5.0782,0;8.033,-7.0934,0;7.5292,-7.9572,0;4.9377,-6.4458,0;5.4416,-5.582,0;7.1692,-6.5896,0;6.6654,-7.4534,0;5.8016,-6.9496,0;6.3054,-6.0858,0;3.4775,-1.4986,0;3.9094,-2.2492,0;3.9005,-3.7582,0;
Duplicates	CHEMBL5185876
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185876.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185876.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185876.sdf