CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108469_s0_p7 (9063)

Formula C₁₆H₂₂ClFNO₂

MW 314.81

InChIKey ZINIQUUPUINBQU-LVVBLMFJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.4302

PSA 30.74

MR 86.6767

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.13805

PM7_Total_Energy_ev -3765.09635

PM7_Electronic_Energy_ev -27258.63745

PM7_Dipole_Debye 11.32592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.187

PM7_LUMO_Energy_ev -3.932

PM7_COSMO_Area_square_ang 326.94

PM7_COSMO_Volue_cubic_ang 374.83

PM7_Electron_Affinity_ev 3.932

PM7_Ionization_Energy_ev 12.187

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -8.0595

PM7_Electronigativity_ev 8.0595

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 7.868629951544518

OPENEYE_Name methyl (1~{S},3~{S},4~{S})-4-(4-chlorophenyl)-1-(3-fluoropropyl)piperidin-1-ium-3-carboxylate

SMILES c1cc(ccc1C2CC[NH+](CC2C(=O)OC)CCCF)Cl

Canonical_SMILES FCCC[N@@H+]1CC[C@@H]([C@@H](C1)C(=O)OC)c1ccc(cc1)Cl

InChI 1/C16H21ClFNO2/c1-21-16(20)15-11-19(9-2-8-18)10-7-14(15)12-3-5-13(17)6-4-12/h3-6,14-15H,2,7-11H2,1H3/p+1/fC16H22ClFNO2/h19H/q+1

InChI_3D 1S/C16H21ClFNO2/c1-21-16(20)15-11-19(9-2-8-18)10-7-14(15)12-3-5-13(17)6-4-12/h3-6,14-15H,2,7-11H2,1H3/p+1/t14-,15-/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,4,8,16,15,9,10,5,6,11,12,7,21,20,17,18,19/E:(3,4)(5,6)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+OOFClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s7s10s11;;;s14;s14;s9s10s15;d7;s7s13;s16;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;1.8525,.6702,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;3.4795,.0762,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;2.1954,1.6096,0;2.4945,-.0965,0;-3.0604,5.6431,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.0337,5.2005,0;-2.7985,4.5562,0;.3221,2.3928,0;

Duplicates CHEMBL108469_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108469_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108469_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108469_s0_p7.sdf

Formula	C₁₆H₂₂ClFNO₂
MW	314.81
InChIKey	ZINIQUUPUINBQU-LVVBLMFJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.4302
PSA	30.74
MR	86.6767
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.13805
PM7_Total_Energy_ev	-3765.09635
PM7_Electronic_Energy_ev	-27258.63745
PM7_Dipole_Debye	11.32592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.187
PM7_LUMO_Energy_ev	-3.932
PM7_COSMO_Area_square_ang	326.94
PM7_COSMO_Volue_cubic_ang	374.83
PM7_Electron_Affinity_ev	3.932
PM7_Ionization_Energy_ev	12.187
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-8.0595
PM7_Electronigativity_ev	8.0595
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	7.868629951544518
OPENEYE_Name	methyl (1~{S},3~{S},4~{S})-4-(4-chlorophenyl)-1-(3-fluoropropyl)piperidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1C2CC[NH+](CC2C(=O)OC)CCCF)Cl
Canonical_SMILES	FCCC[N@@H+]1CC[C@@H]([C@@H](C1)C(=O)OC)c1ccc(cc1)Cl
InChI	1/C16H21ClFNO2/c1-21-16(20)15-11-19(9-2-8-18)10-7-14(15)12-3-5-13(17)6-4-12/h3-6,14-15H,2,7-11H2,1H3/p+1/fC16H22ClFNO2/h19H/q+1
InChI_3D	1S/C16H21ClFNO2/c1-21-16(20)15-11-19(9-2-8-18)10-7-14(15)12-3-5-13(17)6-4-12/h3-6,14-15H,2,7-11H2,1H3/p+1/t14-,15-/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,4,8,16,15,9,10,5,6,11,12,7,21,20,17,18,19/E:(3,4)(5,6)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+OOFClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s7s10s11;;;s14;s14;s9s10s15;d7;s7s13;s16;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;1.8525,.6702,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;3.4795,.0762,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;2.1954,1.6096,0;2.4945,-.0965,0;-3.0604,5.6431,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.0337,5.2005,0;-2.7985,4.5562,0;.3221,2.3928,0;
Duplicates	CHEMBL108469_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108469_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108469_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108469_s0_p7.sdf