CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106496_p0 (6854)

Formula C₂₉H₃₂F₂N₂O₂

MW 478.58

InChIKey QCBNSZSMQVKLAQ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.2

logP 6.2471

PSA 41.57

MR 139.29

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.75564

PM7_Total_Energy_ev -5888.0134

PM7_Electronic_Energy_ev -50767.17666

PM7_Dipole_Debye 4.11595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev -0.24

PM7_COSMO_Area_square_ang 506.88

PM7_COSMO_Volue_cubic_ang 591.04

PM7_Electron_Affinity_ev 0.24

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -4.3125

PM7_Electronigativity_ev 4.3125

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 2.2833218232044197

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

SMILES c1cc(ccc1C(c2ccc(cc2)F)C3CCN(CC3)CCCOc4ccc(cc4)NC(=O)C)F

Canonical_SMILES CC(=O)Nc1ccc(cc1)OCCCN1CCC(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)/f/h32H

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)

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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-2.61,6.5156,0;-1.7425,8.0181,0;-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;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.6071,7.5156,0;-.866,6.5104,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-3.4731,9.0156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.3391,9.5156,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;-3.4731,8.0156,0;-2.6071,9.5156,0;0,6.0104,0;-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;-3.0434,6.2662,0;-1.7432,8.5181,0;-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;-4.0891,9.9486,0;-4.5891,9.0826,0;-4.7721,9.7656,0;.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;-3.9061,7.7656,0;

Duplicates CHEMBL106496_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106496_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106496_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106496_p0.sdf

Formula	C₂₉H₃₂F₂N₂O₂
MW	478.58
InChIKey	QCBNSZSMQVKLAQ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.2
logP	6.2471
PSA	41.57
MR	139.29
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.75564
PM7_Total_Energy_ev	-5888.0134
PM7_Electronic_Energy_ev	-50767.17666
PM7_Dipole_Debye	4.11595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	-0.24
PM7_COSMO_Area_square_ang	506.88
PM7_COSMO_Volue_cubic_ang	591.04
PM7_Electron_Affinity_ev	0.24
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-4.3125
PM7_Electronigativity_ev	4.3125
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	2.2833218232044197
OPENEYE_Name	~{N}-[4-[3-[4-[bis(4-fluorophenyl)methyl]-1-piperidyl]propoxy]phenyl]acetamide
SMILES	c1cc(ccc1C(c2ccc(cc2)F)C3CCN(CC3)CCCOc4ccc(cc4)NC(=O)C)F
Canonical_SMILES	CC(=O)Nc1ccc(cc1)OCCCN1CCC(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)/f/h32H
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)
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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-2.61,6.5156,0;-1.7425,8.0181,0;-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;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.6071,7.5156,0;-.866,6.5104,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-3.4731,9.0156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.3391,9.5156,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;-3.4731,8.0156,0;-2.6071,9.5156,0;0,6.0104,0;-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;-3.0434,6.2662,0;-1.7432,8.5181,0;-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;-4.0891,9.9486,0;-4.5891,9.0826,0;-4.7721,9.7656,0;.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;-3.9061,7.7656,0;
Duplicates	CHEMBL106496_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106496_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106496_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106496_p0.sdf