CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109916_p7 (10694)

Formula C₁₉H₂₀F₄NO

MW 354.37

InChIKey DUUJPLJVPGJYKB-YSRKDWHYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.4802

PSA 24.67

MR 91.5945

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.34703

PM7_Total_Energy_ev -4941.98784

PM7_Electronic_Energy_ev -33560.98707

PM7_Dipole_Debye 9.53734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.046

PM7_LUMO_Energy_ev -4.061

PM7_COSMO_Area_square_ang 354.78

PM7_COSMO_Volue_cubic_ang 409.07

PM7_Electron_Affinity_ev 4.061

PM7_Ionization_Energy_ev 13.046

PM7_Energy_Gap_ev 8.985

PM7_Global_Hardness_ev 4.4925

PM7_Global_Softness_ev 0.22259321090706732

PM7_Chemical_Potential_ev -8.5535

PM7_Electronigativity_ev 8.5535

PM7_Back_Donation_Energy_ev -1.123125

PM7_Electrophilicity_ev 8.142722565386755

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

SMILES c1cc(cc(c1)C(F)(F)F)C2(CC[NH+](CC2)Cc3ccc(cc3)F)O

Canonical_SMILES Fc1ccc(cc1)C[N@@H+]1CC[C@@](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/p+1/fC19H20F4NO/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCN+OFFFFHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;.7802,-2.2864,0;1.1236,-1.3417,0;-1.7718,4.1135,0;1.4222,-3.0599,0;-3.0671,5.6511,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.0806,-3.9997,0;0,2.0104,0;-1.1236,-1.3417,0;-3.7114,6.4158,0;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;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;.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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL109916_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109916_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109916_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109916_p7.sdf

Formula	C₁₉H₂₀F₄NO
MW	354.37
InChIKey	DUUJPLJVPGJYKB-YSRKDWHYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.4802
PSA	24.67
MR	91.5945
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.34703
PM7_Total_Energy_ev	-4941.98784
PM7_Electronic_Energy_ev	-33560.98707
PM7_Dipole_Debye	9.53734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.046
PM7_LUMO_Energy_ev	-4.061
PM7_COSMO_Area_square_ang	354.78
PM7_COSMO_Volue_cubic_ang	409.07
PM7_Electron_Affinity_ev	4.061
PM7_Ionization_Energy_ev	13.046
PM7_Energy_Gap_ev	8.985
PM7_Global_Hardness_ev	4.4925
PM7_Global_Softness_ev	0.22259321090706732
PM7_Chemical_Potential_ev	-8.5535
PM7_Electronigativity_ev	8.5535
PM7_Back_Donation_Energy_ev	-1.123125
PM7_Electrophilicity_ev	8.142722565386755
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-4-ol
SMILES	c1cc(cc(c1)C(F)(F)F)C2(CC[NH+](CC2)Cc3ccc(cc3)F)O
Canonical_SMILES	Fc1ccc(cc1)C[N@@H+]1CC[C@@](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/p+1/fC19H20F4NO/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCN+OFFFFHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;.7802,-2.2864,0;1.1236,-1.3417,0;-1.7718,4.1135,0;1.4222,-3.0599,0;-3.0671,5.6511,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.0806,-3.9997,0;0,2.0104,0;-1.1236,-1.3417,0;-3.7114,6.4158,0;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;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;.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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL109916_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109916_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109916_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109916_p7.sdf