CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106659_s0_t1 (7045)

Formula C₁₇H₁₇F₃N₂O₂

MW 338.33

InChIKey CUKUPIDXNBKJFU-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 2.95688

PSA 65.88

MR 82.1797

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.19277

PM7_Total_Energy_ev -4675.27662

PM7_Electronic_Energy_ev -32889.45033

PM7_Dipole_Debye 10.16633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 348.98

PM7_COSMO_Volue_cubic_ang 397.43

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 3.010146084866956

OPENEYE_Name 2-[(1~{S})-3-cyclopropyl-1-(5-ethyl-6-methyl-2-oxo-1~{H}-pyridin-3-yl)-1-(trifluoromethyl)prop-2-ynoxy]acetonitrile

SMILES C(#CC(c1cc(c([nH]c1=O)C)CC)(C(F)(F)F)OCC#N)C2CC2

Canonical_SMILES N#CCO[C@](C(F)(F)F)(c1cc(CC)c([nH]c1=O)C)C#CC1CC1

InChI 1/C17H17F3N2O2/c1-3-13-10-14(15(23)22-11(13)2)16(17(18,19)20,24-9-8-21)7-6-12-4-5-12/h10,12H,3-5,9H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C17H17F3N2O2/c1-3-13-10-14(15(23)22-11(13)2)16(17(18,19)20,24-9-8-21)7-6-12-4-5-12/h10,12H,3-5,9H2,1-2H3,(H,22,23)/t16-/m0/s1

AuxInfo 1/1/N:13,12,15,9,10,1,2,3,14,4,7,11,5,6,8,16,17,22,23,24,18,19,20,21/E:(4,5)(18,19,20)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHH/rB:t1;;;s4;d4;d5;s6;;s9;s1s9s10;s7;;s3;s5s13;s2s6;s16;t3;s7s8;d8;s14s16;s17;s17;s17;s4;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s19;/rC:2.7353,1.7268,0;2.2341,.8615,0;.229,-2.5997,0;;-.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;.7303,-1.7344,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.5981,-.505,0;-.2722,-3.465,0;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;1.1629,-1.985,0;.2976,-1.4837,0;-1.4822,-.4364,0;-1.9834,.4289,0;0,2.5104,0;

Duplicates CHEMBL106659_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106659_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106659_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106659_s0_t1.sdf

Formula	C₁₇H₁₇F₃N₂O₂
MW	338.33
InChIKey	CUKUPIDXNBKJFU-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	2.95688
PSA	65.88
MR	82.1797
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.19277
PM7_Total_Energy_ev	-4675.27662
PM7_Electronic_Energy_ev	-32889.45033
PM7_Dipole_Debye	10.16633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	348.98
PM7_COSMO_Volue_cubic_ang	397.43
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	3.010146084866956
OPENEYE_Name	2-[(1~{S})-3-cyclopropyl-1-(5-ethyl-6-methyl-2-oxo-1~{H}-pyridin-3-yl)-1-(trifluoromethyl)prop-2-ynoxy]acetonitrile
SMILES	C(#CC(c1cc(c([nH]c1=O)C)CC)(C(F)(F)F)OCC#N)C2CC2
Canonical_SMILES	N#CCO[C@](C(F)(F)F)(c1cc(CC)c([nH]c1=O)C)C#CC1CC1
InChI	1/C17H17F3N2O2/c1-3-13-10-14(15(23)22-11(13)2)16(17(18,19)20,24-9-8-21)7-6-12-4-5-12/h10,12H,3-5,9H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C17H17F3N2O2/c1-3-13-10-14(15(23)22-11(13)2)16(17(18,19)20,24-9-8-21)7-6-12-4-5-12/h10,12H,3-5,9H2,1-2H3,(H,22,23)/t16-/m0/s1
AuxInfo	1/1/N:13,12,15,9,10,1,2,3,14,4,7,11,5,6,8,16,17,22,23,24,18,19,20,21/E:(4,5)(18,19,20)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHH/rB:t1;;;s4;d4;d5;s6;;s9;s1s9s10;s7;;s3;s5s13;s2s6;s16;t3;s7s8;d8;s14s16;s17;s17;s17;s4;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s19;/rC:2.7353,1.7268,0;2.2341,.8615,0;.229,-2.5997,0;;-.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;.7303,-1.7344,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.5981,-.505,0;-.2722,-3.465,0;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;1.1629,-1.985,0;.2976,-1.4837,0;-1.4822,-.4364,0;-1.9834,.4289,0;0,2.5104,0;
Duplicates	CHEMBL106659_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106659_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106659_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106659_s0_t1.sdf