CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189986_p0 (2532139)

Formula C₂₁H₂₆FNO

MW 327.44

InChIKey LFIUGGMRSVGNHY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 4.5616

PSA 12.47

MR 100.409

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.554

PM7_Total_Energy_ev -3877.37517

PM7_Electronic_Energy_ev -29651.63361

PM7_Dipole_Debye 2.63859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev 0.069

PM7_COSMO_Area_square_ang 379.58

PM7_COSMO_Volue_cubic_ang 420

PM7_Electron_Affinity_ev -0.069

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 8.923

PM7_Global_Hardness_ev 4.4615

PM7_Global_Softness_ev 0.2241398632746834

PM7_Chemical_Potential_ev -4.3925

PM7_Electronigativity_ev 4.3925

PM7_Back_Donation_Energy_ev -1.115375

PM7_Electrophilicity_ev 2.1622835649445253

OPENEYE_Name (1~{S},3~{S})-3-[(4-fluoro-3-methyl-phenyl)methoxy]-1-(p-tolylmethyl)piperidine

SMILES c1cc(ccc1C)CN2CCCC(C2)OCc3ccc(c(c3)C)F

Canonical_SMILES Cc1ccc(cc1)CN1CCC[C@@H](C1)OCc1ccc(c(c1)C)F

InChI 1/C21H26FNO/c1-16-5-7-18(8-6-16)13-23-11-3-4-20(14-23)24-15-19-9-10-21(22)17(2)12-19/h5-10,12,20H,3-4,11,13-15H2,1-2H3

InChI_3D 1S/C21H26FNO/c1-16-5-7-18(8-6-16)13-23-11-3-4-20(14-23)24-15-19-9-10-21(22)17(2)12-19/h5-10,12,20H,3-4,11,13-15H2,1-2H3/t20-/m0/s1

AuxInfo 1/0/N:18,19,13,14,1,2,3,4,5,6,15,7,20,16,21,8,11,9,10,17,12,24,22,23/E:(5,6)(7,8)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s7;s6d11;;s13;s13;;s14s16;s8;s11;s9;s10;s15s16s20;s17s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;5.201,.3766,0;6.1911,.5502,0;4.9014,2.0855,0;0,6.0208,0;0,4.0104,0;4.5612,1.1451,0;5.8915,2.2591,0;6.5414,1.4923,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,7.0208,0;6.2316,3.1995,0;0,3.0104,0;3.5762,.9724,0;0,2.0104,0;2.5912,.7997,0;7.5263,1.665,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;5.0289,-.0929,0;6.511,.1659,0;4.5798,2.4684,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.5,7.0208,0;.5,7.0208,0;0,7.5208,0;6.7018,3.0294,0;5.7614,3.3695,0;6.4017,3.6696,0;.5,3.0104,0;-.5,3.0104,0;3.6625,.4799,0;3.4898,1.4649,0;

Duplicates CHEMBL5189986_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189986_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189986_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189986_p0.sdf

Formula	C₂₁H₂₆FNO
MW	327.44
InChIKey	LFIUGGMRSVGNHY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	4.5616
PSA	12.47
MR	100.409
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.554
PM7_Total_Energy_ev	-3877.37517
PM7_Electronic_Energy_ev	-29651.63361
PM7_Dipole_Debye	2.63859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	0.069
PM7_COSMO_Area_square_ang	379.58
PM7_COSMO_Volue_cubic_ang	420
PM7_Electron_Affinity_ev	-0.069
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	8.923
PM7_Global_Hardness_ev	4.4615
PM7_Global_Softness_ev	0.2241398632746834
PM7_Chemical_Potential_ev	-4.3925
PM7_Electronigativity_ev	4.3925
PM7_Back_Donation_Energy_ev	-1.115375
PM7_Electrophilicity_ev	2.1622835649445253
OPENEYE_Name	(1~{S},3~{S})-3-[(4-fluoro-3-methyl-phenyl)methoxy]-1-(p-tolylmethyl)piperidine
SMILES	c1cc(ccc1C)CN2CCCC(C2)OCc3ccc(c(c3)C)F
Canonical_SMILES	Cc1ccc(cc1)CN1CCC[C@@H](C1)OCc1ccc(c(c1)C)F
InChI	1/C21H26FNO/c1-16-5-7-18(8-6-16)13-23-11-3-4-20(14-23)24-15-19-9-10-21(22)17(2)12-19/h5-10,12,20H,3-4,11,13-15H2,1-2H3
InChI_3D	1S/C21H26FNO/c1-16-5-7-18(8-6-16)13-23-11-3-4-20(14-23)24-15-19-9-10-21(22)17(2)12-19/h5-10,12,20H,3-4,11,13-15H2,1-2H3/t20-/m0/s1
AuxInfo	1/0/N:18,19,13,14,1,2,3,4,5,6,15,7,20,16,21,8,11,9,10,17,12,24,22,23/E:(5,6)(7,8)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s7;s6d11;;s13;s13;;s14s16;s8;s11;s9;s10;s15s16s20;s17s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;5.201,.3766,0;6.1911,.5502,0;4.9014,2.0855,0;0,6.0208,0;0,4.0104,0;4.5612,1.1451,0;5.8915,2.2591,0;6.5414,1.4923,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,7.0208,0;6.2316,3.1995,0;0,3.0104,0;3.5762,.9724,0;0,2.0104,0;2.5912,.7997,0;7.5263,1.665,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;5.0289,-.0929,0;6.511,.1659,0;4.5798,2.4684,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.5,7.0208,0;.5,7.0208,0;0,7.5208,0;6.7018,3.0294,0;5.7614,3.3695,0;6.4017,3.6696,0;.5,3.0104,0;-.5,3.0104,0;3.6625,.4799,0;3.4898,1.4649,0;
Duplicates	CHEMBL5189986_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189986_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189986_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189986_p0.sdf