CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103608_p7 (3717)

Formula C₂₉H₃₂F₂NO₂

MW 464.58

InChIKey WQUFWOXKBAQRQU-IPVRHSBENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

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 1

XLogP3 0

XLogP 6.7

logP 6.6325

PSA 30.74

MR 136.134

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.04521

PM7_Total_Energy_ev -5695.36918

PM7_Electronic_Energy_ev -51323.84656

PM7_Dipole_Debye 16.61849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.843

PM7_LUMO_Energy_ev -3.483

PM7_COSMO_Area_square_ang 475.91

PM7_COSMO_Volue_cubic_ang 583.89

PM7_Electron_Affinity_ev 3.483

PM7_Ionization_Energy_ev 11.843

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -7.663

PM7_Electronigativity_ev 7.663

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 7.024111124401914

OPENEYE_Name 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]phenyl]ethanone

SMILES c1cc(ccc1C(=O)C)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCCOc1ccc(cc1)C(=O)C

InChI 1/C29H31F2NO2/c1-21(33)22-7-13-28(14-8-22)34-20-2-17-32-18-15-25(16-19-32)29(23-3-9-26(30)10-4-23)24-5-11-27(31)12-6-24/h3-14,25,29H,2,15-20H2,1H3/p+1/fC29H32F2NO2/h32H/q+1

InChI_3D 1S/C29H31F2NO2/c1-21(33)22-7-13-28(14-8-22)34-20-2-17-32-18-15-25(16-19-32)29(23-3-9-26(30)10-4-23)24-5-11-27(31)12-6-24/h3-14,25,29H,2,15-20H2,1H3/p+1

AuxInfo 1/1/N:25,26,3,4,5,6,1,2,9,10,11,12,7,8,20,21,27,22,23,28,19,13,14,15,24,17,18,16,29,33,34,30,31,32/E:(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(18,19)(23,24)(26,27)(30,31)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;;;s20;s21;s20s21;s19;;s26;s26;s14s15s24;s22s23s27;d19;s16s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:-1.3898,7.711,0;-3.0213,8.3012,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-1.7318,6.7658,0;-3.3633,7.356,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-2.0363,8.474,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.7202,6.5835,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-1.6962,9.4143,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.7117,9.5899,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-2.3405,10.1791,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-.8977,7.7995,0;-3.3429,8.6841,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-1.4085,6.3843,0;-3.8558,7.2696,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-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;-.321,-.3833,0;-.6239,9.0977,0;-.7995,10.0821,0;-.2195,9.6777,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL103608_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103608_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103608_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103608_p7.sdf

Formula	C₂₉H₃₂F₂NO₂
MW	464.58
InChIKey	WQUFWOXKBAQRQU-IPVRHSBENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
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	1
XLogP3	0
XLogP	6.7
logP	6.6325
PSA	30.74
MR	136.134
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.04521
PM7_Total_Energy_ev	-5695.36918
PM7_Electronic_Energy_ev	-51323.84656
PM7_Dipole_Debye	16.61849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.843
PM7_LUMO_Energy_ev	-3.483
PM7_COSMO_Area_square_ang	475.91
PM7_COSMO_Volue_cubic_ang	583.89
PM7_Electron_Affinity_ev	3.483
PM7_Ionization_Energy_ev	11.843
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-7.663
PM7_Electronigativity_ev	7.663
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	7.024111124401914
OPENEYE_Name	1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]phenyl]ethanone
SMILES	c1cc(ccc1C(=O)C)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCCOc1ccc(cc1)C(=O)C
InChI	1/C29H31F2NO2/c1-21(33)22-7-13-28(14-8-22)34-20-2-17-32-18-15-25(16-19-32)29(23-3-9-26(30)10-4-23)24-5-11-27(31)12-6-24/h3-14,25,29H,2,15-20H2,1H3/p+1/fC29H32F2NO2/h32H/q+1
InChI_3D	1S/C29H31F2NO2/c1-21(33)22-7-13-28(14-8-22)34-20-2-17-32-18-15-25(16-19-32)29(23-3-9-26(30)10-4-23)24-5-11-27(31)12-6-24/h3-14,25,29H,2,15-20H2,1H3/p+1
AuxInfo	1/1/N:25,26,3,4,5,6,1,2,9,10,11,12,7,8,20,21,27,22,23,28,19,13,14,15,24,17,18,16,29,33,34,30,31,32/E:(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(18,19)(23,24)(26,27)(30,31)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;;;s20;s21;s20s21;s19;;s26;s26;s14s15s24;s22s23s27;d19;s16s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:-1.3898,7.711,0;-3.0213,8.3012,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-1.7318,6.7658,0;-3.3633,7.356,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-2.0363,8.474,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.7202,6.5835,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-1.6962,9.4143,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.7117,9.5899,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-2.3405,10.1791,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-.8977,7.7995,0;-3.3429,8.6841,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-1.4085,6.3843,0;-3.8558,7.2696,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-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;-.321,-.3833,0;-.6239,9.0977,0;-.7995,10.0821,0;-.2195,9.6777,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL103608_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103608_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103608_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103608_p7.sdf