CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185616_p7 (2527417)

Formula C₂₀H₂₅F₃N₃O₂

MW 396.44

InChIKey LAHYYLXFCBPDDW-GMXHSWRQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 3.8342

PSA 78.86

MR 103.48

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.90685

PM7_Total_Energy_ev -5334.30312

PM7_Electronic_Energy_ev -40396.49214

PM7_Dipole_Debye 22.83522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.204

PM7_LUMO_Energy_ev -3.745

PM7_COSMO_Area_square_ang 412.1

PM7_COSMO_Volue_cubic_ang 466.64

PM7_Electron_Affinity_ev 3.745

PM7_Ionization_Energy_ev 11.204

PM7_Energy_Gap_ev 7.459

PM7_Global_Hardness_ev 3.7295

PM7_Global_Softness_ev 0.2681324574339724

PM7_Chemical_Potential_ev -7.4745

PM7_Electronigativity_ev 7.4745

PM7_Back_Donation_Energy_ev -0.932375

PM7_Electrophilicity_ev 7.490032209411449

OPENEYE_Name [(1~{S})-1-[[4-(2-acetamido-4-pyridyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methyl-butyl]ammonium

SMILES c1cc(c(cc1c2ccnc(c2)NC(=O)C)C(F)(F)F)OCC(CC(C)C)[NH3+]

Canonical_SMILES CC(C[C@@H](COc1ccc(cc1C(F)(F)F)c1ccnc(c1)NC(=O)C)[NH3+])C

InChI 1/C20H24F3N3O2/c1-12(2)8-16(24)11-28-18-5-4-14(9-17(18)20(21,22)23)15-6-7-25-19(10-15)26-13(3)27/h4-7,9-10,12,16H,8,11,24H2,1-3H3,(H,25,26,27)/p+1/fC20H25F3N3O2/h24,26H/q+1

InChI_3D 1S/C20H24F3N3O2/c1-12(2)8-16(24)11-28-18-5-4-14(9-17(18)20(21,22)23)15-6-7-25-19(10-15)26-13(3)27/h4-7,9-10,12,16H,8,11,24H2,1-3H3,(H,25,26,27)/p+1/t16-/m0/s1

AuxInfo 1/1/N:14,15,13,1,2,3,6,16,4,5,17,18,12,7,8,19,9,10,11,20,26,27,28,22,21,23,24,25/E:(1,2)(21,22,23)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5s7;s4;s2d9;s5;;s12;;;;;s14s15s16;s16s17;s9;s6d11;s19;s11s12;d12;s10s17;s20;s20;s20;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s22;s22;s23;s22;/rC:.8675,-1.4975,0;.8675,-2.5027,0;-.8675,.4975,0;-.8675,-1.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;-.8675,-2.5027,0;0,-3.0104,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;3.9641,-5.1444,0;4.3301,-6.5104,0;2.5981,-5.5104,0;.866,-4.5104,0;3.4641,-6.0104,0;1.7321,-5.0104,0;-1.735,-3.0001,0;0,2.0104,0;1.2321,-5.8764,0;1.735,2.0001,0;.8734,3.5027,0;0,-4.0104,0;-1.2376,-3.8676,0;-2.2324,-2.1326,0;-2.6025,-3.4976,0;1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3001,.2469,0;-1.3001,-1.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;3.5311,-4.8944,0;4.3971,-5.3944,0;4.2141,-4.7114,0;4.5801,-6.0774,0;4.0801,-6.9434,0;4.7631,-6.7604,0;2.3481,-5.9434,0;2.8481,-5.0774,0;.616,-4.9434,0;1.116,-4.0774,0;3.2141,-6.4434,0;1.9821,-4.5774,0;1.6651,-6.1264,0;.799,-5.6264,0;2.1673,1.7489,0;.9821,-6.3094,0;

Duplicates CHEMBL5185616_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185616_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185616_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185616_p7.sdf

Formula	C₂₀H₂₅F₃N₃O₂
MW	396.44
InChIKey	LAHYYLXFCBPDDW-GMXHSWRQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	3.8342
PSA	78.86
MR	103.48
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.90685
PM7_Total_Energy_ev	-5334.30312
PM7_Electronic_Energy_ev	-40396.49214
PM7_Dipole_Debye	22.83522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.204
PM7_LUMO_Energy_ev	-3.745
PM7_COSMO_Area_square_ang	412.1
PM7_COSMO_Volue_cubic_ang	466.64
PM7_Electron_Affinity_ev	3.745
PM7_Ionization_Energy_ev	11.204
PM7_Energy_Gap_ev	7.459
PM7_Global_Hardness_ev	3.7295
PM7_Global_Softness_ev	0.2681324574339724
PM7_Chemical_Potential_ev	-7.4745
PM7_Electronigativity_ev	7.4745
PM7_Back_Donation_Energy_ev	-0.932375
PM7_Electrophilicity_ev	7.490032209411449
OPENEYE_Name	[(1~{S})-1-[[4-(2-acetamido-4-pyridyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methyl-butyl]ammonium
SMILES	c1cc(c(cc1c2ccnc(c2)NC(=O)C)C(F)(F)F)OCC(CC(C)C)[NH3+]
Canonical_SMILES	CC(C[C@@H](COc1ccc(cc1C(F)(F)F)c1ccnc(c1)NC(=O)C)[NH3+])C
InChI	1/C20H24F3N3O2/c1-12(2)8-16(24)11-28-18-5-4-14(9-17(18)20(21,22)23)15-6-7-25-19(10-15)26-13(3)27/h4-7,9-10,12,16H,8,11,24H2,1-3H3,(H,25,26,27)/p+1/fC20H25F3N3O2/h24,26H/q+1
InChI_3D	1S/C20H24F3N3O2/c1-12(2)8-16(24)11-28-18-5-4-14(9-17(18)20(21,22)23)15-6-7-25-19(10-15)26-13(3)27/h4-7,9-10,12,16H,8,11,24H2,1-3H3,(H,25,26,27)/p+1/t16-/m0/s1
AuxInfo	1/1/N:14,15,13,1,2,3,6,16,4,5,17,18,12,7,8,19,9,10,11,20,26,27,28,22,21,23,24,25/E:(1,2)(21,22,23)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5s7;s4;s2d9;s5;;s12;;;;;s14s15s16;s16s17;s9;s6d11;s19;s11s12;d12;s10s17;s20;s20;s20;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s22;s22;s23;s22;/rC:.8675,-1.4975,0;.8675,-2.5027,0;-.8675,.4975,0;-.8675,-1.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;-.8675,-2.5027,0;0,-3.0104,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;3.9641,-5.1444,0;4.3301,-6.5104,0;2.5981,-5.5104,0;.866,-4.5104,0;3.4641,-6.0104,0;1.7321,-5.0104,0;-1.735,-3.0001,0;0,2.0104,0;1.2321,-5.8764,0;1.735,2.0001,0;.8734,3.5027,0;0,-4.0104,0;-1.2376,-3.8676,0;-2.2324,-2.1326,0;-2.6025,-3.4976,0;1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3001,.2469,0;-1.3001,-1.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;3.5311,-4.8944,0;4.3971,-5.3944,0;4.2141,-4.7114,0;4.5801,-6.0774,0;4.0801,-6.9434,0;4.7631,-6.7604,0;2.3481,-5.9434,0;2.8481,-5.0774,0;.616,-4.9434,0;1.116,-4.0774,0;3.2141,-6.4434,0;1.9821,-4.5774,0;1.6651,-6.1264,0;.799,-5.6264,0;2.1673,1.7489,0;.9821,-6.3094,0;
Duplicates	CHEMBL5185616_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185616_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185616_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185616_p7.sdf