CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108469_s0_p0 (9062)

Formula C₁₆H₂₁ClFNO₂

MW 313.8

InChIKey ZINIQUUPUINBQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.216

PSA 29.54

MR 85.714

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.72081

PM7_Total_Energy_ev -3757.96685

PM7_Electronic_Energy_ev -26847.95009

PM7_Dipole_Debye 2.91221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 324.32

PM7_COSMO_Volue_cubic_ang 374.22

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 8.764

PM7_Global_Hardness_ev 4.382

PM7_Global_Softness_ev 0.22820629849383842

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -1.0955

PM7_Electrophilicity_ev 2.4259836832496577

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

SMILES c1cc(ccc1C2CCN(CC2C(=O)OC)CCCF)Cl

Canonical_SMILES FCCCN1CC[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

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/t14-,15-/m1/s1

AuxInfo 1/0/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)/rA:42cCCCCCCCCCCCCCCCCNOOFClHHHHHHHHHHHHHHHHHHHHH/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;/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;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;2.1954,1.6096,0;2.4945,-.0965,0;0,6.0104,0;-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;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;

Duplicates CHEMBL108469_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108469_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108469_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108469_s0_p0.sdf

Formula	C₁₆H₂₁ClFNO₂
MW	313.8
InChIKey	ZINIQUUPUINBQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.216
PSA	29.54
MR	85.714
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.72081
PM7_Total_Energy_ev	-3757.96685
PM7_Electronic_Energy_ev	-26847.95009
PM7_Dipole_Debye	2.91221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	324.32
PM7_COSMO_Volue_cubic_ang	374.22
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	8.764
PM7_Global_Hardness_ev	4.382
PM7_Global_Softness_ev	0.22820629849383842
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-1.0955
PM7_Electrophilicity_ev	2.4259836832496577
OPENEYE_Name	methyl (1~{S},3~{S},4~{S})-4-(4-chlorophenyl)-1-(3-fluoropropyl)piperidine-3-carboxylate
SMILES	c1cc(ccc1C2CCN(CC2C(=O)OC)CCCF)Cl
Canonical_SMILES	FCCCN1CC[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
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/t14-,15-/m1/s1
AuxInfo	1/0/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)/rA:42cCCCCCCCCCCCCCCCCNOOFClHHHHHHHHHHHHHHHHHHHHH/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;/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;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;2.1954,1.6096,0;2.4945,-.0965,0;0,6.0104,0;-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;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;
Duplicates	CHEMBL108469_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108469_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108469_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108469_s0_p0.sdf