CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105826_s0_t1 (6071)

Formula C₂₂H₂₀Cl₂F₃NO₂

MW 458.31

InChIKey JBBXZKWCOSKLNX-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.26

logP 5.9403

PSA 42.09

MR 112.131

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.83696

PM7_Total_Energy_ev -5678.31211

PM7_Electronic_Energy_ev -45602.67985

PM7_Dipole_Debye 7.99724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 428.37

PM7_COSMO_Volue_cubic_ang 512

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -4.9535

PM7_Electronigativity_ev 4.9535

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 2.874887199765671

OPENEYE_Name 3-[(1~{S})-3-cyclopropyl-1-[(2,4-dichlorophenyl)methoxy]-1-(trifluoromethyl)prop-2-ynyl]-5-ethyl-6-methyl-1~{H}-pyridin-2-one

SMILES C(#CC(c1cc(c([nH]c1=O)C)CC)(C(F)(F)F)OCc2ccc(cc2Cl)Cl)C3CC3

Canonical_SMILES CCc1cc(c(=O)[nH]c1C)[C@@](C(F)(F)F)(OCc1ccc(cc1Cl)Cl)C#CC1CC1

InChI 1/C22H20Cl2F3NO2/c1-3-15-10-18(20(29)28-13(15)2)21(22(25,26)27,9-8-14-4-5-14)30-12-16-6-7-17(23)11-19(16)24/h6-7,10-11,14H,3-5,12H2,1-2H3,(H,28,29)/f/h28H

InChI_3D 1S/C22H20Cl2F3NO2/c1-3-15-10-18(20(29)28-13(15)2)21(22(25,26)27,9-8-14-4-5-14)30-12-16-6-7-17(23)11-19(16)24/h6-7,10-11,14H,3-5,12H2,1-2H3,(H,28,29)/t21-/m0/s1

AuxInfo 1/1/N:18,17,19,14,15,3,4,1,2,5,6,20,12,16,8,7,10,9,11,13,21,22,29,30,26,27,28,23,24,25/E:(4,5)(25,26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNOOFFFClClHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;s5;d5;s4d6;s6d7;d8;s9;;s14;s1s14s15;s12;;s8s18;s7;s2s9;s21;s12s13;d13;s20s21;s22;s22;s22;s10;s11;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:2.7353,1.7268,0;2.2341,.8615,0;.7329,-3.4694,0;.2317,-4.3348,0;;-1.2722,-3.4694,0;.229,-2.5997,0;-.8675,.4975,0;.8675,.4975,0;-.7683,-4.3392,0;-.7761,-2.5952,0;-.8675,1.5027,0;.8675,1.5027,0;4.1778,2.2488,0;4.0059,3.2339,0;3.2366,2.5921,0;-1.735,2.0001,0;-2.5981,-.505,0;-1.7328,-.0038,0;.7303,-1.7344,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;1.2315,-.8691,0;2.0968,-1.3703,0;3.0994,.3603,0;3.4634,-1.0063,0;-1.2658,-5.2067,0;-1.2774,-1.73,0;1.2329,-3.4694,0;.4824,-4.7674,0;0,-.5,0;-1.7722,-3.4716,0;4.6778,2.2481,0;4.0904,1.7565,0;3.757,3.6676,0;4.4761,3.4039,0;2.8542,2.9144,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.0307,-.7556,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.1629,-1.985,0;.2976,-1.4837,0;0,2.5104,0;

Duplicates CHEMBL105826_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105826_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105826_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105826_s0_t1.sdf

Formula	C₂₂H₂₀Cl₂F₃NO₂
MW	458.31
InChIKey	JBBXZKWCOSKLNX-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.26
logP	5.9403
PSA	42.09
MR	112.131
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.83696
PM7_Total_Energy_ev	-5678.31211
PM7_Electronic_Energy_ev	-45602.67985
PM7_Dipole_Debye	7.99724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	428.37
PM7_COSMO_Volue_cubic_ang	512
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-4.9535
PM7_Electronigativity_ev	4.9535
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	2.874887199765671
OPENEYE_Name	3-[(1~{S})-3-cyclopropyl-1-[(2,4-dichlorophenyl)methoxy]-1-(trifluoromethyl)prop-2-ynyl]-5-ethyl-6-methyl-1~{H}-pyridin-2-one
SMILES	C(#CC(c1cc(c([nH]c1=O)C)CC)(C(F)(F)F)OCc2ccc(cc2Cl)Cl)C3CC3
Canonical_SMILES	CCc1cc(c(=O)[nH]c1C)[C@@](C(F)(F)F)(OCc1ccc(cc1Cl)Cl)C#CC1CC1
InChI	1/C22H20Cl2F3NO2/c1-3-15-10-18(20(29)28-13(15)2)21(22(25,26)27,9-8-14-4-5-14)30-12-16-6-7-17(23)11-19(16)24/h6-7,10-11,14H,3-5,12H2,1-2H3,(H,28,29)/f/h28H
InChI_3D	1S/C22H20Cl2F3NO2/c1-3-15-10-18(20(29)28-13(15)2)21(22(25,26)27,9-8-14-4-5-14)30-12-16-6-7-17(23)11-19(16)24/h6-7,10-11,14H,3-5,12H2,1-2H3,(H,28,29)/t21-/m0/s1
AuxInfo	1/1/N:18,17,19,14,15,3,4,1,2,5,6,20,12,16,8,7,10,9,11,13,21,22,29,30,26,27,28,23,24,25/E:(4,5)(25,26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNOOFFFClClHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;s5;d5;s4d6;s6d7;d8;s9;;s14;s1s14s15;s12;;s8s18;s7;s2s9;s21;s12s13;d13;s20s21;s22;s22;s22;s10;s11;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:2.7353,1.7268,0;2.2341,.8615,0;.7329,-3.4694,0;.2317,-4.3348,0;;-1.2722,-3.4694,0;.229,-2.5997,0;-.8675,.4975,0;.8675,.4975,0;-.7683,-4.3392,0;-.7761,-2.5952,0;-.8675,1.5027,0;.8675,1.5027,0;4.1778,2.2488,0;4.0059,3.2339,0;3.2366,2.5921,0;-1.735,2.0001,0;-2.5981,-.505,0;-1.7328,-.0038,0;.7303,-1.7344,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;1.2315,-.8691,0;2.0968,-1.3703,0;3.0994,.3603,0;3.4634,-1.0063,0;-1.2658,-5.2067,0;-1.2774,-1.73,0;1.2329,-3.4694,0;.4824,-4.7674,0;0,-.5,0;-1.7722,-3.4716,0;4.6778,2.2481,0;4.0904,1.7565,0;3.757,3.6676,0;4.4761,3.4039,0;2.8542,2.9144,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.0307,-.7556,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.1629,-1.985,0;.2976,-1.4837,0;0,2.5104,0;
Duplicates	CHEMBL105826_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105826_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105826_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105826_s0_t1.sdf