CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192197_p0 (2534563)

Formula C₂₉H₂₆ClF₆N₃O₃

MW 613.99

InChIKey ZFTXZGWNWWQXET-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.37

logP 7.2809

PSA 79.46

MR 147.903

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.77182

PM7_Total_Energy_ev -8419.68692

PM7_Electronic_Energy_ev -76966.90393

PM7_Dipole_Debye 0.59492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -1.515

PM7_COSMO_Area_square_ang 519.4

PM7_COSMO_Volue_cubic_ang 666.88

PM7_Electron_Affinity_ev 1.515

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -5.3065

PM7_Electronigativity_ev 5.3065

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 3.713430337597257

OPENEYE_Name ~{N}-[(1~{S})-1-benzyl-2-[3,5-bis(trifluoromethyl)anilino]-2-oxo-ethyl]-5-chloro-2-(4-piperidyloxy)benzamide

SMILES c1ccc(cc1)CC(C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)NC(=O)c3cc(ccc3OC4CCNCC4)Cl

Canonical_SMILES Clc1ccc(c(c1)C(=O)N[C@H](C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1ccccc1)OC1CCNCC1

InChI 1/C29H26ClF6N3O3/c30-20-6-7-25(42-22-8-10-37-11-9-22)23(16-20)26(40)39-24(12-17-4-2-1-3-5-17)27(41)38-21-14-18(28(31,32)33)13-19(15-21)29(34,35)36/h1-7,13-16,22,24,37H,8-12H2,(H,38,41)(H,39,40)/f/h38-39H

InChI_3D 1S/C29H26ClF6N3O3/c30-20-6-7-25(42-22-8-10-37-11-9-22)23(16-20)26(40)39-24(12-17-4-2-1-3-5-17)27(41)38-21-14-18(28(31,32)33)13-19(15-21)29(34,35)36/h1-7,13-16,22,24,37H,8-12H2,(H,38,41)(H,39,40)/t24-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,6,21,22,23,24,26,9,10,11,8,13,14,15,18,16,25,12,27,17,19,20,28,29,42,36,37,38,39,40,41,30,31,32,33,34,35/E:(2,3)(4,5)(8,9)(10,11)(14,15)(18,19)(28,29)(31,32,33,34,35,36)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;s8;d4s5;d9s10;s9d11;d10s11;s6d12;s7d8;s12;;;;s21;s22;s21s22;s13;s20s26;s14;s15;s23s24;s16s20;s19s27;d19;d20;s17s25;s28;s28;s28;s29;s29;s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s30;s31;s32;/rC:4.7359,-7.4125,0;5.5035,-6.7715,0;3.795,-7.0736,0;5.3284,-5.7817,0;3.6199,-6.0838,0;-.2049,-2.4509,0;-.5496,-3.3951,0;1.0802,-3.9901,0;8.1634,-3.1199,0;6.4548,-3.4219,0;7.0474,-1.7913,0;1.4249,-3.0459,0;4.3858,-5.4328,0;7.3995,-3.7653,0;7.9921,-2.1346,0;6.2739,-2.4332,0;.7807,-2.281,0;.0912,-4.1695,0;2.4097,-2.8717,0;3.8634,-2.4786,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.2117,-4.4481,0;4.0375,-3.4633,0;7.5751,-4.7497,0;8.7588,-1.4926,0;0,2.0104,0;4.6292,-1.8355,0;3.0528,-3.6375,0;2.7512,-1.9319,0;2.9236,-2.137,0;1.1236,-1.3417,0;8.5595,-4.5742,0;6.5906,-4.9253,0;7.7506,-5.7342,0;8.1167,-.7259,0;9.4008,-2.2592,0;9.5255,-.8505,0;-.2517,-5.1089,0;4.8229,-7.9048,0;5.9732,-6.943,0;3.4126,-7.3958,0;5.7123,-5.4612,0;3.1495,-5.9144,0;-.5253,-2.0671,0;-1.0423,-3.48,0;1.4024,-4.3725,0;8.6333,-3.2907,0;6.0728,-3.7446,0;6.9618,-1.2987,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.704,-4.361,0;3.7193,-4.5351,0;4.5299,-3.3763,0;0,2.5104,0;4.5421,-1.3431,0;2.882,-4.1074,0;

Duplicates CHEMBL5192197_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192197_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192197_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192197_p0.sdf

Formula	C₂₉H₂₆ClF₆N₃O₃
MW	613.99
InChIKey	ZFTXZGWNWWQXET-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.37
logP	7.2809
PSA	79.46
MR	147.903
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.77182
PM7_Total_Energy_ev	-8419.68692
PM7_Electronic_Energy_ev	-76966.90393
PM7_Dipole_Debye	0.59492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-1.515
PM7_COSMO_Area_square_ang	519.4
PM7_COSMO_Volue_cubic_ang	666.88
PM7_Electron_Affinity_ev	1.515
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-5.3065
PM7_Electronigativity_ev	5.3065
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	3.713430337597257
OPENEYE_Name	~{N}-[(1~{S})-1-benzyl-2-[3,5-bis(trifluoromethyl)anilino]-2-oxo-ethyl]-5-chloro-2-(4-piperidyloxy)benzamide
SMILES	c1ccc(cc1)CC(C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)NC(=O)c3cc(ccc3OC4CCNCC4)Cl
Canonical_SMILES	Clc1ccc(c(c1)C(=O)N[C@H](C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1ccccc1)OC1CCNCC1
InChI	1/C29H26ClF6N3O3/c30-20-6-7-25(42-22-8-10-37-11-9-22)23(16-20)26(40)39-24(12-17-4-2-1-3-5-17)27(41)38-21-14-18(28(31,32)33)13-19(15-21)29(34,35)36/h1-7,13-16,22,24,37H,8-12H2,(H,38,41)(H,39,40)/f/h38-39H
InChI_3D	1S/C29H26ClF6N3O3/c30-20-6-7-25(42-22-8-10-37-11-9-22)23(16-20)26(40)39-24(12-17-4-2-1-3-5-17)27(41)38-21-14-18(28(31,32)33)13-19(15-21)29(34,35)36/h1-7,13-16,22,24,37H,8-12H2,(H,38,41)(H,39,40)/t24-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,21,22,23,24,26,9,10,11,8,13,14,15,18,16,25,12,27,17,19,20,28,29,42,36,37,38,39,40,41,30,31,32,33,34,35/E:(2,3)(4,5)(8,9)(10,11)(14,15)(18,19)(28,29)(31,32,33,34,35,36)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;s8;d4s5;d9s10;s9d11;d10s11;s6d12;s7d8;s12;;;;s21;s22;s21s22;s13;s20s26;s14;s15;s23s24;s16s20;s19s27;d19;d20;s17s25;s28;s28;s28;s29;s29;s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s30;s31;s32;/rC:4.7359,-7.4125,0;5.5035,-6.7715,0;3.795,-7.0736,0;5.3284,-5.7817,0;3.6199,-6.0838,0;-.2049,-2.4509,0;-.5496,-3.3951,0;1.0802,-3.9901,0;8.1634,-3.1199,0;6.4548,-3.4219,0;7.0474,-1.7913,0;1.4249,-3.0459,0;4.3858,-5.4328,0;7.3995,-3.7653,0;7.9921,-2.1346,0;6.2739,-2.4332,0;.7807,-2.281,0;.0912,-4.1695,0;2.4097,-2.8717,0;3.8634,-2.4786,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.2117,-4.4481,0;4.0375,-3.4633,0;7.5751,-4.7497,0;8.7588,-1.4926,0;0,2.0104,0;4.6292,-1.8355,0;3.0528,-3.6375,0;2.7512,-1.9319,0;2.9236,-2.137,0;1.1236,-1.3417,0;8.5595,-4.5742,0;6.5906,-4.9253,0;7.7506,-5.7342,0;8.1167,-.7259,0;9.4008,-2.2592,0;9.5255,-.8505,0;-.2517,-5.1089,0;4.8229,-7.9048,0;5.9732,-6.943,0;3.4126,-7.3958,0;5.7123,-5.4612,0;3.1495,-5.9144,0;-.5253,-2.0671,0;-1.0423,-3.48,0;1.4024,-4.3725,0;8.6333,-3.2907,0;6.0728,-3.7446,0;6.9618,-1.2987,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.704,-4.361,0;3.7193,-4.5351,0;4.5299,-3.3763,0;0,2.5104,0;4.5421,-1.3431,0;2.882,-4.1074,0;
Duplicates	CHEMBL5192197_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192197_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192197_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192197_p0.sdf