CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106646_s0_t0 (7029)

Formula C₁₆H₁₈F₃NO₂

MW 313.32

InChIKey WMGMOHCDJHQAIR-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

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 0

XLogP3 0

XLogP 3.32

logP 3.4754

PSA 42.35

MR 76.821

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.71534

PM7_Total_Energy_ev -4380.36771

PM7_Electronic_Energy_ev -29912.08494

PM7_Dipole_Debye 6.03064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.453

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 323.83

PM7_COSMO_Volue_cubic_ang 367.77

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 9.453

PM7_Energy_Gap_ev 8.952

PM7_Global_Hardness_ev 4.476

PM7_Global_Softness_ev 0.22341376228775692

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -1.119

PM7_Electrophilicity_ev 2.7670385388739946

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

SMILES C(#CC(c1cc(c(nc1O)C)CC)(C(F)(F)F)OC)C2CC2

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

InChI 1/C16H18F3NO2/c1-4-12-9-13(14(21)20-10(12)2)15(22-3,16(17,18)19)8-7-11-5-6-11/h9,11H,4-6H2,1-3H3,(H,20,21)/f/h21H

InChI_3D 1S/C16H18F3NO2/c1-4-12-9-13(14(21)20-10(12)2)15(22-3,16(17,18)19)8-7-11-5-6-11/h9,11H,4-6H2,1-3H3,(H,20,21)/t15-/m0/s1

AuxInfo 1/1/N:12,11,13,14,8,9,1,2,3,6,10,4,5,7,15,16,20,21,22,17,18,19/E:(5,6)(17,18,19)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s8;s1s8s9;s6;;;s4s12;s2s5;s15;d6s7;s7;s13s15;s16;s16;s16;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s18;/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;.7303,-1.7344,0;-1.7328,-.0038,0;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;1.1629,-1.985,0;.2976,-1.4837,0;.4797,-2.167,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.7365,2.5001,0;

Duplicates CHEMBL106646_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106646_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106646_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106646_s0_t0.sdf

Formula	C₁₆H₁₈F₃NO₂
MW	313.32
InChIKey	WMGMOHCDJHQAIR-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
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	0
XLogP3	0
XLogP	3.32
logP	3.4754
PSA	42.35
MR	76.821
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.71534
PM7_Total_Energy_ev	-4380.36771
PM7_Electronic_Energy_ev	-29912.08494
PM7_Dipole_Debye	6.03064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.453
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	323.83
PM7_COSMO_Volue_cubic_ang	367.77
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	9.453
PM7_Energy_Gap_ev	8.952
PM7_Global_Hardness_ev	4.476
PM7_Global_Softness_ev	0.22341376228775692
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-1.119
PM7_Electrophilicity_ev	2.7670385388739946
OPENEYE_Name	3-[(1~{S})-3-cyclopropyl-1-methoxy-1-(trifluoromethyl)prop-2-ynyl]-5-ethyl-6-methyl-pyridin-2-ol
SMILES	C(#CC(c1cc(c(nc1O)C)CC)(C(F)(F)F)OC)C2CC2
Canonical_SMILES	CO[C@](C(F)(F)F)(c1cc(CC)c(nc1O)C)C#CC1CC1
InChI	1/C16H18F3NO2/c1-4-12-9-13(14(21)20-10(12)2)15(22-3,16(17,18)19)8-7-11-5-6-11/h9,11H,4-6H2,1-3H3,(H,20,21)/f/h21H
InChI_3D	1S/C16H18F3NO2/c1-4-12-9-13(14(21)20-10(12)2)15(22-3,16(17,18)19)8-7-11-5-6-11/h9,11H,4-6H2,1-3H3,(H,20,21)/t15-/m0/s1
AuxInfo	1/1/N:12,11,13,14,8,9,1,2,3,6,10,4,5,7,15,16,20,21,22,17,18,19/E:(5,6)(17,18,19)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s8;s1s8s9;s6;;;s4s12;s2s5;s15;d6s7;s7;s13s15;s16;s16;s16;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s18;/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;.7303,-1.7344,0;-1.7328,-.0038,0;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;1.1629,-1.985,0;.2976,-1.4837,0;.4797,-2.167,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.7365,2.5001,0;
Duplicates	CHEMBL106646_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106646_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106646_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106646_s0_t0.sdf