CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105165_p7 (5365)

Formula C₂₉H₃₂F₂NO₃

MW 480.58

InChIKey HJRAUNMHERBPJG-KNRNRXHHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.28

logP 6.251

PSA 39.97

MR 137.819

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.74126

PM7_Total_Energy_ev -5990.22774

PM7_Electronic_Energy_ev -54941.26167

PM7_Dipole_Debye 10.525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.889

PM7_LUMO_Energy_ev -3.559

PM7_COSMO_Area_square_ang 476.5

PM7_COSMO_Volue_cubic_ang 594.55

PM7_Electron_Affinity_ev 3.559

PM7_Ionization_Energy_ev 11.889

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -7.724

PM7_Electronigativity_ev 7.724

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 7.1620859543817526

OPENEYE_Name 1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]ethoxy]-3-methoxy-phenyl]ethanone

SMILES c1cc(c(cc1C(=O)C)OC)OCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES COc1cc(ccc1OCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)c1ccc(cc1)F)C(=O)C

InChI 1/C29H31F2NO3/c1-20(33)24-7-12-27(28(19-24)34-2)35-18-17-32-15-13-23(14-16-32)29(21-3-8-25(30)9-4-21)22-5-10-26(31)11-6-22/h3-12,19,23,29H,13-18H2,1-2H3/p+1/fC29H32F2NO3/h32H/q+1

InChI_3D 1S/C29H31F2NO3/c1-20(33)24-7-12-27(28(19-24)34-2)35-18-17-32-15-13-23(14-16-32)29(21-3-8-25(30)9-4-21)22-5-10-26(31)11-6-22/h3-12,19,23,29H,13-18H2,1-2H3/p+1

AuxInfo 1/1/N:25,26,2,3,4,5,1,7,8,9,10,6,20,21,22,23,27,28,11,19,13,14,24,12,17,18,15,16,29,34,35,30,31,32,33/E:(3,4,5,6)(8,9,10,11)(13,14)(15,16)(21,22)(25,26)(30,31)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;;s27;s13s14s24;s22s23s27;d19;s16s26;s15s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;/rC:-4.7242,3.5808,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-3.7397,3.7565,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-5.0338,5.2881,0;-5.373,4.3419,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-3.4006,4.7027,0;-4.0459,5.4734,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-6.3567,4.1619,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.0043,4.9239,0;-2.4715,7.2992,0;-1.1275,3.3488,0;-1.7718,4.1135,0;1.1236,-1.3417,0;0,2.0104,0;-6.6927,3.2201,0;-3.4555,7.1207,0;-2.4161,4.8783,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-4.8929,3.1102,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-3.417,3.3746,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-5.3582,5.6686,0;-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;-6.6233,5.2477,0;-7.3853,4.6,0;-7.3281,5.3048,0;-2.3823,6.8073,0;-2.5608,7.7912,0;-1.9795,7.3885,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.3894,4.4357,0;-2.1542,3.7914,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL105165_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105165_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105165_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105165_p7.sdf

Formula	C₂₉H₃₂F₂NO₃
MW	480.58
InChIKey	HJRAUNMHERBPJG-KNRNRXHHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.28
logP	6.251
PSA	39.97
MR	137.819
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.74126
PM7_Total_Energy_ev	-5990.22774
PM7_Electronic_Energy_ev	-54941.26167
PM7_Dipole_Debye	10.525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.889
PM7_LUMO_Energy_ev	-3.559
PM7_COSMO_Area_square_ang	476.5
PM7_COSMO_Volue_cubic_ang	594.55
PM7_Electron_Affinity_ev	3.559
PM7_Ionization_Energy_ev	11.889
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-7.724
PM7_Electronigativity_ev	7.724
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	7.1620859543817526
OPENEYE_Name	1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]ethoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	COc1cc(ccc1OCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)c1ccc(cc1)F)C(=O)C
InChI	1/C29H31F2NO3/c1-20(33)24-7-12-27(28(19-24)34-2)35-18-17-32-15-13-23(14-16-32)29(21-3-8-25(30)9-4-21)22-5-10-26(31)11-6-22/h3-12,19,23,29H,13-18H2,1-2H3/p+1/fC29H32F2NO3/h32H/q+1
InChI_3D	1S/C29H31F2NO3/c1-20(33)24-7-12-27(28(19-24)34-2)35-18-17-32-15-13-23(14-16-32)29(21-3-8-25(30)9-4-21)22-5-10-26(31)11-6-22/h3-12,19,23,29H,13-18H2,1-2H3/p+1
AuxInfo	1/1/N:25,26,2,3,4,5,1,7,8,9,10,6,20,21,22,23,27,28,11,19,13,14,24,12,17,18,15,16,29,34,35,30,31,32,33/E:(3,4,5,6)(8,9,10,11)(13,14)(15,16)(21,22)(25,26)(30,31)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;;s27;s13s14s24;s22s23s27;d19;s16s26;s15s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;/rC:-4.7242,3.5808,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-3.7397,3.7565,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-5.0338,5.2881,0;-5.373,4.3419,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-3.4006,4.7027,0;-4.0459,5.4734,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-6.3567,4.1619,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.0043,4.9239,0;-2.4715,7.2992,0;-1.1275,3.3488,0;-1.7718,4.1135,0;1.1236,-1.3417,0;0,2.0104,0;-6.6927,3.2201,0;-3.4555,7.1207,0;-2.4161,4.8783,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-4.8929,3.1102,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-3.417,3.3746,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-5.3582,5.6686,0;-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;-6.6233,5.2477,0;-7.3853,4.6,0;-7.3281,5.3048,0;-2.3823,6.8073,0;-2.5608,7.7912,0;-1.9795,7.3885,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.3894,4.4357,0;-2.1542,3.7914,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL105165_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105165_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105165_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105165_p7.sdf