CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105165_p0 (5364)

Formula C₂₉H₃₁F₂NO₃

MW 479.57

InChIKey HJRAUNMHERBPJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.28

logP 6.0368

PSA 38.77

MR 136.857

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.27943

PM7_Total_Energy_ev -5982.42801

PM7_Electronic_Energy_ev -51923.68759

PM7_Dipole_Debye 3.15399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 496.52

PM7_COSMO_Volue_cubic_ang 590.8

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 2.728734094052559

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

SMILES c1cc(c(cc1C(=O)C)OC)OCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES COc1cc(ccc1OCCN1CCC(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

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

AuxInfo 1/0/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)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.6011,5.5052,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7351,5.0052,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;1.738,7.0104,0;2.607,6.5052,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,5.5104,0;.8631,6.5155,0;-1.7594,-3.756,0;3.5379,-4.2246,0;3.4752,7.0014,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.339,6.4976,0;-.869,6.5207,0;0,3.0104,0;0,4.0104,0;1.1236,-1.3417,0;0,2.0104,0;3.4796,8.0014,0;-.0015,7.0181,0;0,5.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.0334,5.2539,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7343,4.5052,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;1.7409,7.5104,0;-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;4.0871,6.0657,0;4.5909,6.9295,0;4.7709,6.2457,0;-.6203,6.0869,0;-1.1177,6.9544,0;-1.3027,6.2719,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1.5069,-1.0206,0;

Duplicates CHEMBL105165_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105165_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105165_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105165_p0.sdf

Formula	C₂₉H₃₁F₂NO₃
MW	479.57
InChIKey	HJRAUNMHERBPJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.28
logP	6.0368
PSA	38.77
MR	136.857
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.27943
PM7_Total_Energy_ev	-5982.42801
PM7_Electronic_Energy_ev	-51923.68759
PM7_Dipole_Debye	3.15399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	496.52
PM7_COSMO_Volue_cubic_ang	590.8
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	2.728734094052559
OPENEYE_Name	1-[4-[2-[4-[bis(4-fluorophenyl)methyl]-1-piperidyl]ethoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	COc1cc(ccc1OCCN1CCC(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
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
AuxInfo	1/0/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)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.6011,5.5052,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7351,5.0052,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;1.738,7.0104,0;2.607,6.5052,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,5.5104,0;.8631,6.5155,0;-1.7594,-3.756,0;3.5379,-4.2246,0;3.4752,7.0014,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.339,6.4976,0;-.869,6.5207,0;0,3.0104,0;0,4.0104,0;1.1236,-1.3417,0;0,2.0104,0;3.4796,8.0014,0;-.0015,7.0181,0;0,5.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.0334,5.2539,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7343,4.5052,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;1.7409,7.5104,0;-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;4.0871,6.0657,0;4.5909,6.9295,0;4.7709,6.2457,0;-.6203,6.0869,0;-1.1177,6.9544,0;-1.3027,6.2719,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1.5069,-1.0206,0;
Duplicates	CHEMBL105165_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105165_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105165_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105165_p0.sdf