CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105400_s0_t0 (5604)

Formula C₁₉H₂₂F₃NO₂

MW 353.39

InChIKey DWVSHPRSOSSELY-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

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 0

XLogP3 0

XLogP 4.09

logP 4.2556

PSA 42.35

MR 89.128

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.76914

PM7_Total_Energy_ev -4802.10416

PM7_Electronic_Energy_ev -36252.15665

PM7_Dipole_Debye 6.2347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 359.51

PM7_COSMO_Volue_cubic_ang 430.47

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 8.95

PM7_Global_Hardness_ev 4.475

PM7_Global_Softness_ev 0.22346368715083798

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -1.11875

PM7_Electrophilicity_ev 2.7988854748603353

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

SMILES C(#CC(c1cc(c(nc1O)C)CC)(C(F)(F)F)OCC2CC2)C3CC3

Canonical_SMILES CCc1cc(c(nc1C)O)[C@](C(F)(F)F)(C#CC1CC1)OCC1CC1

InChI 1/C19H22F3NO2/c1-3-15-10-16(17(24)23-12(15)2)18(19(20,21)22,9-8-13-4-5-13)25-11-14-6-7-14/h10,13-14H,3-7,11H2,1-2H3,(H,23,24)/f/h24H

InChI_3D 1S/C19H22F3NO2/c1-3-15-10-16(17(24)23-12(15)2)18(19(20,21)22,9-8-13-4-5-13)25-11-14-6-7-14/h10,13-14H,3-7,11H2,1-2H3,(H,23,24)/t18-/m0/s1

AuxInfo 1/1/N:15,14,16,8,9,10,11,1,2,3,17,6,12,13,4,5,7,18,19,23,24,25,20,21,22/E:(4,5)(6,7)(20,21,22)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s8;;s10;s1s8s9;s10s11;s6;;s4s15;s13;s2s5;s18;d6s7;s7;s17s18;s19;s19;s19;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;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;.6192,-3.8943,0;-.3209,-4.2353,0;3.2366,2.5921,0;-.1469,-3.2486,0;-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;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;.8685,-4.3277,0;1.0028,-3.5736,0;-.8209,-4.2351,0;-.2344,-4.7278,0;2.8542,2.9144,0;-.6166,-3.0773,0;-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 CHEMBL105400_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105400_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105400_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105400_s0_t0.sdf

Formula	C₁₉H₂₂F₃NO₂
MW	353.39
InChIKey	DWVSHPRSOSSELY-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
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	0
XLogP3	0
XLogP	4.09
logP	4.2556
PSA	42.35
MR	89.128
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.76914
PM7_Total_Energy_ev	-4802.10416
PM7_Electronic_Energy_ev	-36252.15665
PM7_Dipole_Debye	6.2347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	359.51
PM7_COSMO_Volue_cubic_ang	430.47
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	8.95
PM7_Global_Hardness_ev	4.475
PM7_Global_Softness_ev	0.22346368715083798
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-1.11875
PM7_Electrophilicity_ev	2.7988854748603353
OPENEYE_Name	3-[(1~{S})-3-cyclopropyl-1-(cyclopropylmethoxy)-1-(trifluoromethyl)prop-2-ynyl]-5-ethyl-6-methyl-pyridin-2-ol
SMILES	C(#CC(c1cc(c(nc1O)C)CC)(C(F)(F)F)OCC2CC2)C3CC3
Canonical_SMILES	CCc1cc(c(nc1C)O)[C@](C(F)(F)F)(C#CC1CC1)OCC1CC1
InChI	1/C19H22F3NO2/c1-3-15-10-16(17(24)23-12(15)2)18(19(20,21)22,9-8-13-4-5-13)25-11-14-6-7-14/h10,13-14H,3-7,11H2,1-2H3,(H,23,24)/f/h24H
InChI_3D	1S/C19H22F3NO2/c1-3-15-10-16(17(24)23-12(15)2)18(19(20,21)22,9-8-13-4-5-13)25-11-14-6-7-14/h10,13-14H,3-7,11H2,1-2H3,(H,23,24)/t18-/m0/s1
AuxInfo	1/1/N:15,14,16,8,9,10,11,1,2,3,17,6,12,13,4,5,7,18,19,23,24,25,20,21,22/E:(4,5)(6,7)(20,21,22)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s8;;s10;s1s8s9;s10s11;s6;;s4s15;s13;s2s5;s18;d6s7;s7;s17s18;s19;s19;s19;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;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;.6192,-3.8943,0;-.3209,-4.2353,0;3.2366,2.5921,0;-.1469,-3.2486,0;-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;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;.8685,-4.3277,0;1.0028,-3.5736,0;-.8209,-4.2351,0;-.2344,-4.7278,0;2.8542,2.9144,0;-.6166,-3.0773,0;-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	CHEMBL105400_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105400_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105400_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105400_s0_t0.sdf