CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105863_s0_t0 (6114)

Formula C₂₃H₁₈F₃NO₂

MW 397.4

InChIKey BWWRQIOZJFXZDA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

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 5.4

logP 5.3282

PSA 42.35

MR 104.075

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.91868

PM7_Total_Energy_ev -5238.8568

PM7_Electronic_Energy_ev -40676.99339

PM7_Dipole_Debye 5.81503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 393.36

PM7_COSMO_Volue_cubic_ang 458.72

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -5.381

PM7_Electronigativity_ev 5.381

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 3.6504237266767525

OPENEYE_Name 3-[(1~{S})-1-benzyloxy-3-cyclopropyl-1-(trifluoromethyl)prop-2-ynyl]quinolin-2-ol

SMILES C(#CC(c1cc2ccccc2nc1O)(C(F)(F)F)OCc3ccccc3)C4CC4

Canonical_SMILES Oc1nc2ccccc2cc1[C@](C(F)(F)F)(C#CC1CC1)OCc1ccccc1

InChI 1/C23H18F3NO2/c24-23(25,26)22(13-12-16-10-11-16,29-15-17-6-2-1-3-7-17)19-14-18-8-4-5-9-20(18)27-21(19)28/h1-9,14,16H,10-11,15H2,(H,27,28)/f/h28H

InChI_3D 1S/C23H18F3NO2/c24-23(25,26)22(13-12-16-10-11-16,29-15-17-6-2-1-3-7-17)19-14-18-8-4-5-9-20(18)27-21(19)28/h1-9,14,16H,10-11,15H2,(H,27,28)/t22-/m0/s1

AuxInfo 1/1/N:3,5,6,4,7,9,10,8,11,18,19,1,2,12,21,20,14,13,15,16,17,22,23,27,28,29,24,25,26/E:(2,3)(6,7)(10,11)(24,25,26)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;;d8s12;d9s10;d12;d11s13;s15;;s18;s1s18s19;s14;s2s15;s22;s16d17;s17;s21s22;s23;s23;s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s21;s21;s25;/rC:5.3534,1.2143,0;4.8486,.3511,0;1.8142,-4.8372,0;;2.8142,-4.8457,0;1.3165,-3.9698,0;0,1.0089,0;.8707,-.4993,0;3.3217,-3.978,0;1.824,-3.1021,0;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;2.8291,-3.1018,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;6.798,1.7302,0;6.6303,2.716,0;5.8583,2.0775,0;3.334,-2.2386,0;4.3437,-.5122,0;5.2069,-1.017,0;2.6125,1.5125,0;4.3535,1.4968,0;3.8389,-1.3754,0;4.7021,-1.8802,0;5.7118,-.1538,0;6.0701,-1.5219,0;1.5618,-5.2688,0;-.4326,-.2506,0;3.0611,-5.2804,0;.8165,-3.9677,0;-.4338,1.2576,0;.8712,-.9993,0;3.8216,-3.9823,0;1.5752,-2.6684,0;.8707,2.0185,0;2.6011,-1.0053,0;7.298,1.7274,0;6.7086,1.2383,0;6.3832,3.1507,0;7.1012,2.8841,0;5.4773,2.4013,0;3.7656,-2.491,0;2.9024,-1.9861,0;4.3561,1.9968,0;

Duplicates CHEMBL105863_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105863_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105863_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105863_s0_t0.sdf

Formula	C₂₃H₁₈F₃NO₂
MW	397.4
InChIKey	BWWRQIOZJFXZDA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
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	5.4
logP	5.3282
PSA	42.35
MR	104.075
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.91868
PM7_Total_Energy_ev	-5238.8568
PM7_Electronic_Energy_ev	-40676.99339
PM7_Dipole_Debye	5.81503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	393.36
PM7_COSMO_Volue_cubic_ang	458.72
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-5.381
PM7_Electronigativity_ev	5.381
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	3.6504237266767525
OPENEYE_Name	3-[(1~{S})-1-benzyloxy-3-cyclopropyl-1-(trifluoromethyl)prop-2-ynyl]quinolin-2-ol
SMILES	C(#CC(c1cc2ccccc2nc1O)(C(F)(F)F)OCc3ccccc3)C4CC4
Canonical_SMILES	Oc1nc2ccccc2cc1[C@](C(F)(F)F)(C#CC1CC1)OCc1ccccc1
InChI	1/C23H18F3NO2/c24-23(25,26)22(13-12-16-10-11-16,29-15-17-6-2-1-3-7-17)19-14-18-8-4-5-9-20(18)27-21(19)28/h1-9,14,16H,10-11,15H2,(H,27,28)/f/h28H
InChI_3D	1S/C23H18F3NO2/c24-23(25,26)22(13-12-16-10-11-16,29-15-17-6-2-1-3-7-17)19-14-18-8-4-5-9-20(18)27-21(19)28/h1-9,14,16H,10-11,15H2,(H,27,28)/t22-/m0/s1
AuxInfo	1/1/N:3,5,6,4,7,9,10,8,11,18,19,1,2,12,21,20,14,13,15,16,17,22,23,27,28,29,24,25,26/E:(2,3)(6,7)(10,11)(24,25,26)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;;d8s12;d9s10;d12;d11s13;s15;;s18;s1s18s19;s14;s2s15;s22;s16d17;s17;s21s22;s23;s23;s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s21;s21;s25;/rC:5.3534,1.2143,0;4.8486,.3511,0;1.8142,-4.8372,0;;2.8142,-4.8457,0;1.3165,-3.9698,0;0,1.0089,0;.8707,-.4993,0;3.3217,-3.978,0;1.824,-3.1021,0;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;2.8291,-3.1018,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;6.798,1.7302,0;6.6303,2.716,0;5.8583,2.0775,0;3.334,-2.2386,0;4.3437,-.5122,0;5.2069,-1.017,0;2.6125,1.5125,0;4.3535,1.4968,0;3.8389,-1.3754,0;4.7021,-1.8802,0;5.7118,-.1538,0;6.0701,-1.5219,0;1.5618,-5.2688,0;-.4326,-.2506,0;3.0611,-5.2804,0;.8165,-3.9677,0;-.4338,1.2576,0;.8712,-.9993,0;3.8216,-3.9823,0;1.5752,-2.6684,0;.8707,2.0185,0;2.6011,-1.0053,0;7.298,1.7274,0;6.7086,1.2383,0;6.3832,3.1507,0;7.1012,2.8841,0;5.4773,2.4013,0;3.7656,-2.491,0;2.9024,-1.9861,0;4.3561,1.9968,0;
Duplicates	CHEMBL105863_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105863_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105863_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105863_s0_t0.sdf