CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107693_s0_t0 (8227)

Formula C₁₉H₂₄F₃NO₂

MW 355.4

InChIKey WSKKQJCILNSNFW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 4.71

logP 4.6457

PSA 42.35

MR 91.242

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.09479

PM7_Total_Energy_ev -4830.30449

PM7_Electronic_Energy_ev -36594.62051

PM7_Dipole_Debye 6.17323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 381.17

PM7_COSMO_Volue_cubic_ang 437.12

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 8.944

PM7_Global_Hardness_ev 4.472

PM7_Global_Softness_ev 0.22361359570661896

PM7_Chemical_Potential_ev -4.968

PM7_Electronigativity_ev 4.968

PM7_Back_Donation_Energy_ev -1.118

PM7_Electrophilicity_ev 2.7595062611806798

OPENEYE_Name 3-[(1~{S})-1-butoxy-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)OCCCC)C2CC2

Canonical_SMILES CCCCO[C@](C(F)(F)F)(c1cc(CC)c(nc1O)C)C#CC1CC1

InChI 1/C19H24F3NO2/c1-4-6-11-25-18(19(20,21)22,10-9-14-7-8-14)16-12-15(5-2)13(3)23-17(16)24/h12,14H,4-8,11H2,1-3H3,(H,23,24)/f/h24H

InChI_3D 1S/C19H24F3NO2/c1-4-6-11-25-18(19(20,21)22,10-9-14-7-8-14)16-12-15(5-2)13(3)23-17(16)24/h12,14H,4-8,11H2,1-3H3,(H,23,24)/t18-/m0/s1

AuxInfo 1/1/N:13,12,11,15,14,16,8,9,1,2,17,3,6,10,4,5,7,18,19,23,24,25,20,21,22/E:(7,8)(20,21,22)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s8;s1s8s9;s6;;;s4s12;s13;s15;s16;s2s5;s18;d6s7;s7;s17s18;s19;s19;s19;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:2.7353,1.7268,0;2.2341,.8615,0;;-.8675,.4975,0;.8675,.4975,0;-.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;-.7735,-4.3303,0;-1.7328,-.0038,0;-.2722,-3.465,0;.229,-2.5997,0;.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;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;-1.2061,-4.0796,0;-.3408,-4.5809,0;-1.0241,-4.7629,0;-1.4822,-.4364,0;-1.9834,.4289,0;.1604,-3.7156,0;-.7049,-3.2143,0;.6617,-2.8503,0;-.2036,-2.349,0;1.1629,-1.985,0;.2976,-1.4837,0;1.7365,2.5001,0;

Duplicates CHEMBL107693_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107693_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107693_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107693_s0_t0.sdf

Formula	C₁₉H₂₄F₃NO₂
MW	355.4
InChIKey	WSKKQJCILNSNFW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	4.71
logP	4.6457
PSA	42.35
MR	91.242
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.09479
PM7_Total_Energy_ev	-4830.30449
PM7_Electronic_Energy_ev	-36594.62051
PM7_Dipole_Debye	6.17323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	381.17
PM7_COSMO_Volue_cubic_ang	437.12
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	8.944
PM7_Global_Hardness_ev	4.472
PM7_Global_Softness_ev	0.22361359570661896
PM7_Chemical_Potential_ev	-4.968
PM7_Electronigativity_ev	4.968
PM7_Back_Donation_Energy_ev	-1.118
PM7_Electrophilicity_ev	2.7595062611806798
OPENEYE_Name	3-[(1~{S})-1-butoxy-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)OCCCC)C2CC2
Canonical_SMILES	CCCCO[C@](C(F)(F)F)(c1cc(CC)c(nc1O)C)C#CC1CC1
InChI	1/C19H24F3NO2/c1-4-6-11-25-18(19(20,21)22,10-9-14-7-8-14)16-12-15(5-2)13(3)23-17(16)24/h12,14H,4-8,11H2,1-3H3,(H,23,24)/f/h24H
InChI_3D	1S/C19H24F3NO2/c1-4-6-11-25-18(19(20,21)22,10-9-14-7-8-14)16-12-15(5-2)13(3)23-17(16)24/h12,14H,4-8,11H2,1-3H3,(H,23,24)/t18-/m0/s1
AuxInfo	1/1/N:13,12,11,15,14,16,8,9,1,2,17,3,6,10,4,5,7,18,19,23,24,25,20,21,22/E:(7,8)(20,21,22)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s8;s1s8s9;s6;;;s4s12;s13;s15;s16;s2s5;s18;d6s7;s7;s17s18;s19;s19;s19;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:2.7353,1.7268,0;2.2341,.8615,0;;-.8675,.4975,0;.8675,.4975,0;-.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;-.7735,-4.3303,0;-1.7328,-.0038,0;-.2722,-3.465,0;.229,-2.5997,0;.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;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;-1.2061,-4.0796,0;-.3408,-4.5809,0;-1.0241,-4.7629,0;-1.4822,-.4364,0;-1.9834,.4289,0;.1604,-3.7156,0;-.7049,-3.2143,0;.6617,-2.8503,0;-.2036,-2.349,0;1.1629,-1.985,0;.2976,-1.4837,0;1.7365,2.5001,0;
Duplicates	CHEMBL107693_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107693_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107693_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107693_s0_t0.sdf