CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106496_p7 (6855)

Formula C₂₉H₃₃F₂N₂O₂

MW 479.59

InChIKey QCBNSZSMQVKLAQ-KNUURHLENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.2

logP 6.4613

PSA 42.77

MR 140.252

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.83751

PM7_Total_Energy_ev -5895.55983

PM7_Electronic_Energy_ev -53214.54542

PM7_Dipole_Debye 13.18899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.067

PM7_LUMO_Energy_ev -3.406

PM7_COSMO_Area_square_ang 497.54

PM7_COSMO_Volue_cubic_ang 597.85

PM7_Electron_Affinity_ev 3.406

PM7_Ionization_Energy_ev 11.067

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -7.2365

PM7_Electronigativity_ev 7.2365

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 6.835521766087978

OPENEYE_Name ~{N}-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]phenyl]acetamide

SMILES c1cc(ccc1C(c2ccc(cc2)F)C3CC[NH+](CC3)CCCOc4ccc(cc4)NC(=O)C)F

Canonical_SMILES CC(=O)Nc1ccc(cc1)OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C29H32F2N2O2/c1-21(34)32-27-11-13-28(14-12-27)35-20-2-17-33-18-15-24(16-19-33)29(22-3-7-25(30)8-4-22)23-5-9-26(31)10-6-23/h3-14,24,29H,2,15-20H2,1H3,(H,32,34)/p+1/fC29H33F2N2O2/h32-33H/q+1

InChI_3D 1S/C29H32F2N2O2/c1-21(34)32-27-11-13-28(14-12-27)35-20-2-17-33-18-15-24(16-19-33)29(22-3-7-25(30)8-4-22)23-5-9-26(31)10-6-23/h3-14,24,29H,2,15-20H2,1H3,(H,32,34)/p+1

AuxInfo 1/1/N:25,26,1,2,3,4,9,10,11,12,5,6,7,8,20,21,27,22,23,28,19,13,14,24,17,18,15,16,29,34,35,31,30,32,33/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(22,23)(25,26)(30,31)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d5;s6;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;;s20;s21;s20s21;s19;;s26;s26;s13s14s24;s22s23s27;s15s19;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;s31;s30;/rC:-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-4.8987,3.7743,0;-5.2034,5.4823,0;-3.9091,3.9508,0;-4.2138,5.6588,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-5.5408,4.5409,0;-3.5616,4.8939,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-7.1696,5.1301,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-8.154,4.9545,0;-1.2886,3.54,0;-.6443,2.7752,0;-1.9329,4.3047,0;1.1236,-1.3417,0;0,2.0104,0;-6.5253,4.3653,0;-6.8294,6.0705,0;-2.5772,5.0695,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-5.0695,3.3043,0;-5.5261,5.8642,0;-3.5881,3.5674,0;-4.0451,6.1295,0;-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;-8.2418,5.4468,0;-8.0662,4.4623,0;-8.6463,4.8667,0;-.9062,3.8621,0;-1.671,3.2178,0;-.2619,3.0973,0;-1.0267,2.453,0;-1.5505,4.6269,0;-2.3153,3.9826,0;1.5069,-1.0206,0;-6.6954,3.8952,0;.3221,2.3928,0;

Duplicates CHEMBL106496_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106496_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106496_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106496_p7.sdf

Formula	C₂₉H₃₃F₂N₂O₂
MW	479.59
InChIKey	QCBNSZSMQVKLAQ-KNUURHLENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.2
logP	6.4613
PSA	42.77
MR	140.252
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.83751
PM7_Total_Energy_ev	-5895.55983
PM7_Electronic_Energy_ev	-53214.54542
PM7_Dipole_Debye	13.18899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.067
PM7_LUMO_Energy_ev	-3.406
PM7_COSMO_Area_square_ang	497.54
PM7_COSMO_Volue_cubic_ang	597.85
PM7_Electron_Affinity_ev	3.406
PM7_Ionization_Energy_ev	11.067
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-7.2365
PM7_Electronigativity_ev	7.2365
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	6.835521766087978
OPENEYE_Name	~{N}-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]phenyl]acetamide
SMILES	c1cc(ccc1C(c2ccc(cc2)F)C3CC[NH+](CC3)CCCOc4ccc(cc4)NC(=O)C)F
Canonical_SMILES	CC(=O)Nc1ccc(cc1)OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C29H32F2N2O2/c1-21(34)32-27-11-13-28(14-12-27)35-20-2-17-33-18-15-24(16-19-33)29(22-3-7-25(30)8-4-22)23-5-9-26(31)10-6-23/h3-14,24,29H,2,15-20H2,1H3,(H,32,34)/p+1/fC29H33F2N2O2/h32-33H/q+1
InChI_3D	1S/C29H32F2N2O2/c1-21(34)32-27-11-13-28(14-12-27)35-20-2-17-33-18-15-24(16-19-33)29(22-3-7-25(30)8-4-22)23-5-9-26(31)10-6-23/h3-14,24,29H,2,15-20H2,1H3,(H,32,34)/p+1
AuxInfo	1/1/N:25,26,1,2,3,4,9,10,11,12,5,6,7,8,20,21,27,22,23,28,19,13,14,24,17,18,15,16,29,34,35,31,30,32,33/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(22,23)(25,26)(30,31)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d5;s6;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;;s20;s21;s20s21;s19;;s26;s26;s13s14s24;s22s23s27;s15s19;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;s31;s30;/rC:-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-4.8987,3.7743,0;-5.2034,5.4823,0;-3.9091,3.9508,0;-4.2138,5.6588,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-5.5408,4.5409,0;-3.5616,4.8939,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-7.1696,5.1301,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-8.154,4.9545,0;-1.2886,3.54,0;-.6443,2.7752,0;-1.9329,4.3047,0;1.1236,-1.3417,0;0,2.0104,0;-6.5253,4.3653,0;-6.8294,6.0705,0;-2.5772,5.0695,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-5.0695,3.3043,0;-5.5261,5.8642,0;-3.5881,3.5674,0;-4.0451,6.1295,0;-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;-8.2418,5.4468,0;-8.0662,4.4623,0;-8.6463,4.8667,0;-.9062,3.8621,0;-1.671,3.2178,0;-.2619,3.0973,0;-1.0267,2.453,0;-1.5505,4.6269,0;-2.3153,3.9826,0;1.5069,-1.0206,0;-6.6954,3.8952,0;.3221,2.3928,0;
Duplicates	CHEMBL106496_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106496_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106496_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106496_p7.sdf