CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105630_s0_t0 (5832)

Formula C₂₂H₂₂F₃NO₂

MW 389.42

InChIKey IJKRFIRPCMPTFM-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

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 1

XLogP3 0

XLogP 5.01

logP 5.0458

PSA 42.35

MR 101.308

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.0725

PM7_Total_Energy_ev -5171.01604

PM7_Electronic_Energy_ev -40727.53684

PM7_Dipole_Debye 6.20367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.444

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 398.22

PM7_COSMO_Volue_cubic_ang 464.95

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 9.444

PM7_Energy_Gap_ev 8.877

PM7_Global_Hardness_ev 4.4385

PM7_Global_Softness_ev 0.22530134054297624

PM7_Chemical_Potential_ev -5.0055

PM7_Electronigativity_ev 5.0055

PM7_Back_Donation_Energy_ev -1.109625

PM7_Electrophilicity_ev 2.8224659513349106

OPENEYE_Name 3-[(1~{S})-1-benzyloxy-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)OCc2ccccc2)C3CC3

Canonical_SMILES CCc1cc(c(nc1C)O)[C@@](C(F)(F)F)(OCc1ccccc1)C#CC1CC1

InChI 1/C22H22F3NO2/c1-3-18-13-19(20(27)26-15(18)2)21(22(23,24)25,12-11-16-9-10-16)28-14-17-7-5-4-6-8-17/h4-8,13,16H,3,9-10,14H2,1-2H3,(H,26,27)/f/h27H

InChI_3D 1S/C22H22F3NO2/c1-3-18-13-19(20(27)26-15(18)2)21(22(23,24)25,12-11-16-9-10-16)28-14-17-7-5-4-6-8-17/h4-8,13,16H,3,9-10,14H2,1-2H3,(H,26,27)/t21-/m0/s1

AuxInfo 1/1/N:18,17,19,3,4,5,6,7,14,15,1,2,8,20,12,16,9,10,11,13,21,22,26,27,28,23,24,25/E:(5,6)(7,8)(9,10)(23,24,25)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;d6s7;d8;s8;s10;d11;;s14;s1s14s15;s12;;s10s18;s9;s2s11;s21;d12s13;s13;s20s21;s22;s22;s22;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;/rC:2.7353,1.7268,0;2.2341,.8615,0;-.7787,-4.3393,0;.2213,-4.3436,0;-1.28,-3.4739,0;.7252,-3.4738,0;-.7761,-2.6041,0;;.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;-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;-1.0293,-4.7719,0;.4701,-4.7773,0;-1.78,-3.4739,0;1.2252,-3.476,0;-1.0268,-2.1715,0;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;-1.4822,-.4364,0;-1.9834,.4289,0;1.1629,-1.985,0;.2976,-1.4837,0;1.7365,2.5001,0;

Duplicates CHEMBL105630_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105630_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105630_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105630_s0_t0.sdf

Formula	C₂₂H₂₂F₃NO₂
MW	389.42
InChIKey	IJKRFIRPCMPTFM-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
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	1
XLogP3	0
XLogP	5.01
logP	5.0458
PSA	42.35
MR	101.308
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.0725
PM7_Total_Energy_ev	-5171.01604
PM7_Electronic_Energy_ev	-40727.53684
PM7_Dipole_Debye	6.20367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.444
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	398.22
PM7_COSMO_Volue_cubic_ang	464.95
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	9.444
PM7_Energy_Gap_ev	8.877
PM7_Global_Hardness_ev	4.4385
PM7_Global_Softness_ev	0.22530134054297624
PM7_Chemical_Potential_ev	-5.0055
PM7_Electronigativity_ev	5.0055
PM7_Back_Donation_Energy_ev	-1.109625
PM7_Electrophilicity_ev	2.8224659513349106
OPENEYE_Name	3-[(1~{S})-1-benzyloxy-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)OCc2ccccc2)C3CC3
Canonical_SMILES	CCc1cc(c(nc1C)O)[C@@](C(F)(F)F)(OCc1ccccc1)C#CC1CC1
InChI	1/C22H22F3NO2/c1-3-18-13-19(20(27)26-15(18)2)21(22(23,24)25,12-11-16-9-10-16)28-14-17-7-5-4-6-8-17/h4-8,13,16H,3,9-10,14H2,1-2H3,(H,26,27)/f/h27H
InChI_3D	1S/C22H22F3NO2/c1-3-18-13-19(20(27)26-15(18)2)21(22(23,24)25,12-11-16-9-10-16)28-14-17-7-5-4-6-8-17/h4-8,13,16H,3,9-10,14H2,1-2H3,(H,26,27)/t21-/m0/s1
AuxInfo	1/1/N:18,17,19,3,4,5,6,7,14,15,1,2,8,20,12,16,9,10,11,13,21,22,26,27,28,23,24,25/E:(5,6)(7,8)(9,10)(23,24,25)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;d6s7;d8;s8;s10;d11;;s14;s1s14s15;s12;;s10s18;s9;s2s11;s21;d12s13;s13;s20s21;s22;s22;s22;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;/rC:2.7353,1.7268,0;2.2341,.8615,0;-.7787,-4.3393,0;.2213,-4.3436,0;-1.28,-3.4739,0;.7252,-3.4738,0;-.7761,-2.6041,0;;.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;-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;-1.0293,-4.7719,0;.4701,-4.7773,0;-1.78,-3.4739,0;1.2252,-3.476,0;-1.0268,-2.1715,0;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;-1.4822,-.4364,0;-1.9834,.4289,0;1.1629,-1.985,0;.2976,-1.4837,0;1.7365,2.5001,0;
Duplicates	CHEMBL105630_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105630_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105630_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105630_s0_t0.sdf