CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103608_p0 (3716)

Formula C₂₉H₃₁F₂NO₂

MW 463.57

InChIKey WQUFWOXKBAQRQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

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 1

XLogP3 0

XLogP 6.7

logP 6.4183

PSA 29.54

MR 135.172

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.7839

PM7_Total_Energy_ev -5687.9507

PM7_Electronic_Energy_ev -48502.82936

PM7_Dipole_Debye 4.67204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 491.26

PM7_COSMO_Volue_cubic_ang 575.9

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 2.497986018680677

OPENEYE_Name 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]-1-piperidyl]propoxy]phenyl]ethanone

SMILES c1cc(ccc1C(=O)C)OCCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(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

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

AuxInfo 1/0/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)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.61,6.5156,0;1.7425,8.0181,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7395,6.013,0;.872,7.5155,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;2.6071,7.5156,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;-1.7594,-3.756,0;3.5379,-4.2246,0;3.4731,8.0156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.4731,9.0156,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;4.3391,7.5156,0;0,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.0434,6.2662,0;1.7432,8.5181,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7409,5.513,0;.4397,7.7668,0;-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;2.9731,9.0156,0;3.9731,9.0156,0;3.4731,9.5156,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;

Duplicates CHEMBL103608_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103608_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103608_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103608_p0.sdf

Formula	C₂₉H₃₁F₂NO₂
MW	463.57
InChIKey	WQUFWOXKBAQRQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
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	1
XLogP3	0
XLogP	6.7
logP	6.4183
PSA	29.54
MR	135.172
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.7839
PM7_Total_Energy_ev	-5687.9507
PM7_Electronic_Energy_ev	-48502.82936
PM7_Dipole_Debye	4.67204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	491.26
PM7_COSMO_Volue_cubic_ang	575.9
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	2.497986018680677
OPENEYE_Name	1-[4-[3-[4-[bis(4-fluorophenyl)methyl]-1-piperidyl]propoxy]phenyl]ethanone
SMILES	c1cc(ccc1C(=O)C)OCCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(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
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
AuxInfo	1/0/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)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.61,6.5156,0;1.7425,8.0181,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7395,6.013,0;.872,7.5155,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;2.6071,7.5156,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;-1.7594,-3.756,0;3.5379,-4.2246,0;3.4731,8.0156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.4731,9.0156,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;4.3391,7.5156,0;0,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.0434,6.2662,0;1.7432,8.5181,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7409,5.513,0;.4397,7.7668,0;-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;2.9731,9.0156,0;3.9731,9.0156,0;3.4731,9.5156,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;
Duplicates	CHEMBL103608_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103608_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103608_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103608_p0.sdf