CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104738_s0_t0 (4928)

Formula C₂₂H₂₀ClF₄NO₂

MW 441.86

InChIKey WRVPEPXWRIRSAM-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.76

logP 5.8383

PSA 42.35

MR 106.276

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.27693

PM7_Total_Energy_ev -5876.72693

PM7_Electronic_Energy_ev -46722.03738

PM7_Dipole_Debye 5.51369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.413

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 404.45

PM7_COSMO_Volue_cubic_ang 495.99

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 9.413

PM7_Energy_Gap_ev 8.771

PM7_Global_Hardness_ev 4.3855

PM7_Global_Softness_ev 0.22802417056207958

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -1.096375

PM7_Electrophilicity_ev 2.8817416771177746

OPENEYE_Name 3-[(1~{S})-1-[(2-chloro-6-fluoro-phenyl)methoxy]-3-cyclopropyl-1-(trifluoromethyl)prop-2-ynyl]-5-ethyl-6-methyl-pyridin-2-ol

SMILES C(#CC(c1cc(c(nc1O)C)CC)(C(F)(F)F)OCc2c(cccc2Cl)F)C3CC3

Canonical_SMILES CCc1cc(c(nc1C)O)[C@@](C(F)(F)F)(OCc1c(F)cccc1Cl)C#CC1CC1

InChI 1/C22H20ClF4NO2/c1-3-15-11-17(20(29)28-13(15)2)21(22(25,26)27,10-9-14-7-8-14)30-12-16-18(23)5-4-6-19(16)24/h4-6,11,14H,3,7-8,12H2,1-2H3,(H,28,29)/f/h29H

InChI_3D 1S/C22H20ClF4NO2/c1-3-15-11-17(20(29)28-13(15)2)21(22(25,26)27,10-9-14-7-8-14)30-12-16-18(23)5-4-6-19(16)24/h4-6,11,14H,3,7-8,12H2,1-2H3,(H,28,29)/t21-/m0/s1

AuxInfo 1/1/N:18,17,19,3,5,4,14,15,1,2,6,20,12,16,7,9,8,11,10,13,21,22,30,26,27,28,29,23,24,25/E:(7,8)(25,26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNOOFFFFClHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s6;;s4d9;d5s9;s7;d8;;s14;s1s14s15;s12;;s7s18;s9;s2s8;s21;d12s13;s13;s20s21;s10;s22;s22;s22;s11;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;/rC:2.7353,1.7268,0;2.2341,.8615,0;-.7838,-4.3302,0;-1.2775,-3.4605,0;.2214,-4.3346,0;;-.8675,.4975,0;.8675,.4975,0;.229,-2.5997,0;-.7762,-2.5952,0;.7329,-3.4694,0;-.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;-1.2736,-1.7277,0;2.0968,-1.3703,0;3.0994,.3603,0;3.4634,-1.0063,0;1.7329,-3.4738,0;-1.0363,-4.7618,0;-1.7775,-3.4583,0;.4682,-4.7695,0;0,-.5,0;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;1.7365,2.5001,0;

Duplicates CHEMBL104738_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104738_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104738_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104738_s0_t0.sdf

Formula	C₂₂H₂₀ClF₄NO₂
MW	441.86
InChIKey	WRVPEPXWRIRSAM-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.76
logP	5.8383
PSA	42.35
MR	106.276
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.27693
PM7_Total_Energy_ev	-5876.72693
PM7_Electronic_Energy_ev	-46722.03738
PM7_Dipole_Debye	5.51369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.413
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	404.45
PM7_COSMO_Volue_cubic_ang	495.99
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	9.413
PM7_Energy_Gap_ev	8.771
PM7_Global_Hardness_ev	4.3855
PM7_Global_Softness_ev	0.22802417056207958
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-1.096375
PM7_Electrophilicity_ev	2.8817416771177746
OPENEYE_Name	3-[(1~{S})-1-[(2-chloro-6-fluoro-phenyl)methoxy]-3-cyclopropyl-1-(trifluoromethyl)prop-2-ynyl]-5-ethyl-6-methyl-pyridin-2-ol
SMILES	C(#CC(c1cc(c(nc1O)C)CC)(C(F)(F)F)OCc2c(cccc2Cl)F)C3CC3
Canonical_SMILES	CCc1cc(c(nc1C)O)[C@@](C(F)(F)F)(OCc1c(F)cccc1Cl)C#CC1CC1
InChI	1/C22H20ClF4NO2/c1-3-15-11-17(20(29)28-13(15)2)21(22(25,26)27,10-9-14-7-8-14)30-12-16-18(23)5-4-6-19(16)24/h4-6,11,14H,3,7-8,12H2,1-2H3,(H,28,29)/f/h29H
InChI_3D	1S/C22H20ClF4NO2/c1-3-15-11-17(20(29)28-13(15)2)21(22(25,26)27,10-9-14-7-8-14)30-12-16-18(23)5-4-6-19(16)24/h4-6,11,14H,3,7-8,12H2,1-2H3,(H,28,29)/t21-/m0/s1
AuxInfo	1/1/N:18,17,19,3,5,4,14,15,1,2,6,20,12,16,7,9,8,11,10,13,21,22,30,26,27,28,29,23,24,25/E:(7,8)(25,26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNOOFFFFClHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s6;;s4d9;d5s9;s7;d8;;s14;s1s14s15;s12;;s7s18;s9;s2s8;s21;d12s13;s13;s20s21;s10;s22;s22;s22;s11;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;/rC:2.7353,1.7268,0;2.2341,.8615,0;-.7838,-4.3302,0;-1.2775,-3.4605,0;.2214,-4.3346,0;;-.8675,.4975,0;.8675,.4975,0;.229,-2.5997,0;-.7762,-2.5952,0;.7329,-3.4694,0;-.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;-1.2736,-1.7277,0;2.0968,-1.3703,0;3.0994,.3603,0;3.4634,-1.0063,0;1.7329,-3.4738,0;-1.0363,-4.7618,0;-1.7775,-3.4583,0;.4682,-4.7695,0;0,-.5,0;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;1.7365,2.5001,0;
Duplicates	CHEMBL104738_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104738_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104738_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104738_s0_t0.sdf