CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104658_s0_t1 (4838)

Formula C₁₈H₂₂F₃NO₂

MW 341.38

InChIKey UBFFGLYHUXZQTE-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 4

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 0

XLogP3 0

XLogP 4.23

logP 3.8433

PSA 42.09

MR 87.2377

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.63773

PM7_Total_Energy_ev -4680.50646

PM7_Electronic_Energy_ev -34496.91813

PM7_Dipole_Debye 8.07788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 362.88

PM7_COSMO_Volue_cubic_ang 415.16

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 2.6666240198946753

OPENEYE_Name 3-[(1~{S})-3-cyclopropyl-1-propoxy-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)OCCC)C2CC2

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

InChI 1/C18H22F3NO2/c1-4-10-24-17(18(19,20)21,9-8-13-6-7-13)15-11-14(5-2)12(3)22-16(15)23/h11,13H,4-7,10H2,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C18H22F3NO2/c1-4-10-24-17(18(19,20)21,9-8-13-6-7-13)15-11-14(5-2)12(3)22-16(15)23/h11,13H,4-7,10H2,1-3H3,(H,22,23)/t17-/m0/s1

AuxInfo 1/1/N:13,12,11,15,14,8,9,1,2,16,3,6,10,4,5,7,17,18,22,23,24,19,20,21/E:(6,7)(19,20,21)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;d3;d4;s5;;s8;s1s8s9;s6;;;s4s12;s13;s15;s2s5;s17;s6s7;d7;s16s17;s18;s18;s18;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;/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;-.2722,-3.465,0;-1.7328,-.0038,0;.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;.1604,-3.7156,0;-.7049,-3.2143,0;-.5229,-3.8976,0;-1.4822,-.4364,0;-1.9834,.4289,0;.6617,-2.8503,0;-.2036,-2.349,0;1.1629,-1.985,0;.2976,-1.4837,0;0,2.5104,0;

Duplicates CHEMBL104658_s0_t1;CHEMBL3754169

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104658_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104658_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104658_s0_t1.sdf

Formula	C₁₈H₂₂F₃NO₂
MW	341.38
InChIKey	UBFFGLYHUXZQTE-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	4
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	0
XLogP3	0
XLogP	4.23
logP	3.8433
PSA	42.09
MR	87.2377
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.63773
PM7_Total_Energy_ev	-4680.50646
PM7_Electronic_Energy_ev	-34496.91813
PM7_Dipole_Debye	8.07788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	362.88
PM7_COSMO_Volue_cubic_ang	415.16
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	2.6666240198946753
OPENEYE_Name	3-[(1~{S})-3-cyclopropyl-1-propoxy-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)OCCC)C2CC2
Canonical_SMILES	CCCO[C@](C(F)(F)F)(c1cc(CC)c([nH]c1=O)C)C#CC1CC1
InChI	1/C18H22F3NO2/c1-4-10-24-17(18(19,20)21,9-8-13-6-7-13)15-11-14(5-2)12(3)22-16(15)23/h11,13H,4-7,10H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H22F3NO2/c1-4-10-24-17(18(19,20)21,9-8-13-6-7-13)15-11-14(5-2)12(3)22-16(15)23/h11,13H,4-7,10H2,1-3H3,(H,22,23)/t17-/m0/s1
AuxInfo	1/1/N:13,12,11,15,14,8,9,1,2,16,3,6,10,4,5,7,17,18,22,23,24,19,20,21/E:(6,7)(19,20,21)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;d3;d4;s5;;s8;s1s8s9;s6;;;s4s12;s13;s15;s2s5;s17;s6s7;d7;s16s17;s18;s18;s18;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;/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;-.2722,-3.465,0;-1.7328,-.0038,0;.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;.1604,-3.7156,0;-.7049,-3.2143,0;-.5229,-3.8976,0;-1.4822,-.4364,0;-1.9834,.4289,0;.6617,-2.8503,0;-.2036,-2.349,0;1.1629,-1.985,0;.2976,-1.4837,0;0,2.5104,0;
Duplicates	CHEMBL104658_s0_t1;CHEMBL3754169
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104658_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104658_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104658_s0_t1.sdf