CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104686 (4871)

Formula C₂₂H₂₂Cl₂F₃N₃O

MW 472.34

InChIKey XSYYUVNSBNMFQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.21

logP 6.518

PSA 37.61

MR 117.361

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.77293

PM7_Total_Energy_ev -5784.34444

PM7_Electronic_Energy_ev -46931.42591

PM7_Dipole_Debye 7.16556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.384

PM7_LUMO_Energy_ev -1.351

PM7_COSMO_Area_square_ang 444.33

PM7_COSMO_Volue_cubic_ang 524.65

PM7_Electron_Affinity_ev 1.351

PM7_Ionization_Energy_ev 9.384

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -5.3675

PM7_Electronigativity_ev 5.3675

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 3.5864628719033984

OPENEYE_Name 2-[8-chloro-2-(4-chlorophenyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-~{N},~{N}-dipropyl-acetamide

SMILES c1cc(ccc1c2c(n3c(n2)c(cc(c3)C(F)(F)F)Cl)CC(=O)N(CCC)CCC)Cl

Canonical_SMILES CCCN(C(=O)Cc1c(nc2n1cc(cc2Cl)C(F)(F)F)c1ccc(cc1)Cl)CCC

InChI 1/C22H22Cl2F3N3O/c1-3-9-29(10-4-2)19(31)12-18-20(14-5-7-16(23)8-6-14)28-21-17(24)11-15(13-30(18)21)22(25,26)27/h5-8,11,13H,3-4,9-10,12H2,1-2H3

InChI_3D 1S/C22H22Cl2F3N3O/c1-3-9-29(10-4-2)19(31)12-18-20(14-5-7-16(23)8-6-14)28-21-17(24)11-15(13-30(18)21)22(25,26)27/h5-8,11,13H,3-4,9-10,12H2,1-2H3

AuxInfo 1/0/N:15,16,18,19,1,2,3,4,20,21,10,17,11,5,13,6,12,8,14,7,9,22,30,31,27,28,29,23,25,24,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(25,26,27)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOFFFClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;;s9d10;s10d11;;;;s8s14;s15;s16;s18;s19;s13;s7d9;s8s9s11;s14s20s21;d14;s22;s22;s22;s6;s12;s1;s2;s3;s4;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:4.7832,1.3698,0;4.7833,-.3652,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;;.868,1.5137,0;.868,-.4979,0;0,1.0058,0;3.5437,3.9322,0;3.8017,7.5285,0;-.0599,4.0517,0;3.2346,2.9811,0;3.4927,6.5774,0;.9183,4.2596,0;3.1836,5.6264,0;1.8964,4.4675,0;-.8675,1.5033,0;2.6938,-.3126,0;1.736,1.0058,0;2.8746,4.6753,0;4.5218,4.1401,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;7.2962,.5024,0;.8674,-1.4979,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;-.4327,-.2506,0;.868,2.0137,0;3.3262,7.683,0;4.2773,7.374,0;3.9563,8.004,0;.0441,3.5626,0;-.1638,4.5408,0;-.549,3.9478,0;2.7591,3.1357,0;3.7102,2.8266,0;3.0172,6.732,0;3.9682,6.4229,0;.8143,4.7487,0;1.0222,3.7705,0;2.7081,5.7809,0;3.6592,5.4719,0;1.7925,4.9565,0;2.0004,3.9784,0;

Duplicates CHEMBL104686

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104686.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104686.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104686.sdf

Formula	C₂₂H₂₂Cl₂F₃N₃O
MW	472.34
InChIKey	XSYYUVNSBNMFQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.21
logP	6.518
PSA	37.61
MR	117.361
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.77293
PM7_Total_Energy_ev	-5784.34444
PM7_Electronic_Energy_ev	-46931.42591
PM7_Dipole_Debye	7.16556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.384
PM7_LUMO_Energy_ev	-1.351
PM7_COSMO_Area_square_ang	444.33
PM7_COSMO_Volue_cubic_ang	524.65
PM7_Electron_Affinity_ev	1.351
PM7_Ionization_Energy_ev	9.384
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-5.3675
PM7_Electronigativity_ev	5.3675
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	3.5864628719033984
OPENEYE_Name	2-[8-chloro-2-(4-chlorophenyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-~{N},~{N}-dipropyl-acetamide
SMILES	c1cc(ccc1c2c(n3c(n2)c(cc(c3)C(F)(F)F)Cl)CC(=O)N(CCC)CCC)Cl
Canonical_SMILES	CCCN(C(=O)Cc1c(nc2n1cc(cc2Cl)C(F)(F)F)c1ccc(cc1)Cl)CCC
InChI	1/C22H22Cl2F3N3O/c1-3-9-29(10-4-2)19(31)12-18-20(14-5-7-16(23)8-6-14)28-21-17(24)11-15(13-30(18)21)22(25,26)27/h5-8,11,13H,3-4,9-10,12H2,1-2H3
InChI_3D	1S/C22H22Cl2F3N3O/c1-3-9-29(10-4-2)19(31)12-18-20(14-5-7-16(23)8-6-14)28-21-17(24)11-15(13-30(18)21)22(25,26)27/h5-8,11,13H,3-4,9-10,12H2,1-2H3
AuxInfo	1/0/N:15,16,18,19,1,2,3,4,20,21,10,17,11,5,13,6,12,8,14,7,9,22,30,31,27,28,29,23,25,24,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(25,26,27)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOFFFClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;;s9d10;s10d11;;;;s8s14;s15;s16;s18;s19;s13;s7d9;s8s9s11;s14s20s21;d14;s22;s22;s22;s6;s12;s1;s2;s3;s4;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:4.7832,1.3698,0;4.7833,-.3652,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;;.868,1.5137,0;.868,-.4979,0;0,1.0058,0;3.5437,3.9322,0;3.8017,7.5285,0;-.0599,4.0517,0;3.2346,2.9811,0;3.4927,6.5774,0;.9183,4.2596,0;3.1836,5.6264,0;1.8964,4.4675,0;-.8675,1.5033,0;2.6938,-.3126,0;1.736,1.0058,0;2.8746,4.6753,0;4.5218,4.1401,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;7.2962,.5024,0;.8674,-1.4979,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;-.4327,-.2506,0;.868,2.0137,0;3.3262,7.683,0;4.2773,7.374,0;3.9563,8.004,0;.0441,3.5626,0;-.1638,4.5408,0;-.549,3.9478,0;2.7591,3.1357,0;3.7102,2.8266,0;3.0172,6.732,0;3.9682,6.4229,0;.8143,4.7487,0;1.0222,3.7705,0;2.7081,5.7809,0;3.6592,5.4719,0;1.7925,4.9565,0;2.0004,3.9784,0;
Duplicates	CHEMBL104686
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104686.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104686.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104686.sdf