CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109916_p0 (10693)

Formula C₁₉H₁₉F₄NO

MW 353.36

InChIKey DUUJPLJVPGJYKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.266

PSA 23.47

MR 90.6318

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.61574

PM7_Total_Energy_ev -4934.70963

PM7_Electronic_Energy_ev -33085.59735

PM7_Dipole_Debye 1.4166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 353.8

PM7_COSMO_Volue_cubic_ang 405.82

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.9937275617510393

OPENEYE_Name 1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

SMILES c1cc(cc(c1)C(F)(F)F)C2(CCN(CC2)Cc3ccc(cc3)F)O

Canonical_SMILES Fc1ccc(cc1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F

InChI 1/C19H19F4NO/c20-17-6-4-14(5-7-17)13-24-10-8-18(25,9-11-24)15-2-1-3-16(12-15)19(21,22)23/h1-7,12,25H,8-11,13H2

InChI_3D 1S/C19H19F4NO/c20-17-6-4-14(5-7-17)13-24-10-8-18(25,9-11-24)15-2-1-3-16(12-15)19(21,22)23/h1-7,12,25H,8-11,13H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,13,14,15,16,8,18,10,9,11,12,17,19,22,23,24,25,20,21/E:(4,5)(6,7)(8,9)(10,11)(21,22,23)/rA:44nCCCCCCCCCCCCCCCCCCCNOFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;s4d5;d3s8;s6d7;;;s13;s14;s9s13s14;s10;s11;s15s16s18;s17;s12;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s21;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;.7802,-2.2864,0;1.1236,-1.3417,0;0,4.0104,0;1.4222,-3.0599,0;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.0806,-3.9997,0;0,2.0104,0;-1.1236,-1.3417,0;0,7.0208,0;2.0204,-4.3413,0;.1407,-3.6582,0;.739,-4.9396,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;.2876,-2.372,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;

Duplicates CHEMBL109916_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109916_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109916_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109916_p0.sdf

Formula	C₁₉H₁₉F₄NO
MW	353.36
InChIKey	DUUJPLJVPGJYKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.266
PSA	23.47
MR	90.6318
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.61574
PM7_Total_Energy_ev	-4934.70963
PM7_Electronic_Energy_ev	-33085.59735
PM7_Dipole_Debye	1.4166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	353.8
PM7_COSMO_Volue_cubic_ang	405.82
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.9937275617510393
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILES	c1cc(cc(c1)C(F)(F)F)C2(CCN(CC2)Cc3ccc(cc3)F)O
Canonical_SMILES	Fc1ccc(cc1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
InChI	1/C19H19F4NO/c20-17-6-4-14(5-7-17)13-24-10-8-18(25,9-11-24)15-2-1-3-16(12-15)19(21,22)23/h1-7,12,25H,8-11,13H2
InChI_3D	1S/C19H19F4NO/c20-17-6-4-14(5-7-17)13-24-10-8-18(25,9-11-24)15-2-1-3-16(12-15)19(21,22)23/h1-7,12,25H,8-11,13H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,13,14,15,16,8,18,10,9,11,12,17,19,22,23,24,25,20,21/E:(4,5)(6,7)(8,9)(10,11)(21,22,23)/rA:44nCCCCCCCCCCCCCCCCCCCNOFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;s4d5;d3s8;s6d7;;;s13;s14;s9s13s14;s10;s11;s15s16s18;s17;s12;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s21;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;.7802,-2.2864,0;1.1236,-1.3417,0;0,4.0104,0;1.4222,-3.0599,0;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.0806,-3.9997,0;0,2.0104,0;-1.1236,-1.3417,0;0,7.0208,0;2.0204,-4.3413,0;.1407,-3.6582,0;.739,-4.9396,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;.2876,-2.372,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;
Duplicates	CHEMBL109916_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109916_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109916_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109916_p0.sdf