CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103777_p7 (3887)

Formula C₂₉H₃₁F₂N₂O₂

MW 477.58

InChIKey FHGZVEPHABTFNB-GLERYCLONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 4

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 6.69

logP 6.31018

PSA 46.69

MR 137.147

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.27668

PM7_Total_Energy_ev -5867.02607

PM7_Electronic_Energy_ev -54210.33842

PM7_Dipole_Debye 14.93811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.859

PM7_LUMO_Energy_ev -3.512

PM7_COSMO_Area_square_ang 473.76

PM7_COSMO_Volue_cubic_ang 594.43

PM7_Electron_Affinity_ev 3.512

PM7_Ionization_Energy_ev 11.859

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -7.6855

PM7_Electronigativity_ev 7.6855

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 7.076423894812508

OPENEYE_Name 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]-3-methoxy-benzonitrile

SMILES C(#N)c1ccc(c(c1)OC)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES COc1cc(C#N)ccc1OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C29H30F2N2O2/c1-34-28-19-21(20-32)3-12-27(28)35-18-2-15-33-16-13-24(14-17-33)29(22-4-8-25(30)9-5-22)23-6-10-26(31)11-7-23/h3-12,19,24,29H,2,13-18H2,1H3/p+1/fC29H31F2N2O2/h33H/q+1

InChI_3D 1S/C29H30F2N2O2/c1-34-28-19-21(20-32)3-12-27(28)35-18-2-15-33-16-13-24(14-17-33)29(22-4-8-25(30)9-5-22)23-6-10-26(31)11-7-23/h3-12,19,24,29H,2,13-18H2,1H3/p+1

AuxInfo 1/1/N:25,26,2,3,4,5,6,8,9,10,11,7,20,21,27,22,23,28,12,1,13,14,15,24,18,19,16,17,29,34,35,30,31,32,33/E:(4,5,6,7)(8,9,10,11)(13,14)(16,17)(22,23)(25,26)(30,31)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;d3;s4;d5;s6;;s1s2d12;s3d4;s5d6;s7;s12d16;s8d9;s10d11;;;s20;s21;s20s21;;;s26;s26;s14s15s24;t1;s22s23s27;s17s25;s16s28;s18;s19;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:-1.6854,9.4048,0;-1.3899,7.6974,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-1.7301,6.757,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-3.0198,8.2924,0;-2.0297,8.466,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.7202,6.5835,0;-3.3701,7.3503,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.9971,7.9443,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-1.3411,10.3437,0;0,2.0104,0;-4.3551,7.1776,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-.8974,7.7838,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-1.4085,6.3742,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-3.3397,8.6767,0;-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;-4.6138,8.2653,0;-5.3804,7.6232,0;-5.3181,8.3276,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL103777_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103777_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103777_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103777_p7.sdf

Formula	C₂₉H₃₁F₂N₂O₂
MW	477.58
InChIKey	FHGZVEPHABTFNB-GLERYCLONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	4
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	6.69
logP	6.31018
PSA	46.69
MR	137.147
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.27668
PM7_Total_Energy_ev	-5867.02607
PM7_Electronic_Energy_ev	-54210.33842
PM7_Dipole_Debye	14.93811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.859
PM7_LUMO_Energy_ev	-3.512
PM7_COSMO_Area_square_ang	473.76
PM7_COSMO_Volue_cubic_ang	594.43
PM7_Electron_Affinity_ev	3.512
PM7_Ionization_Energy_ev	11.859
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-7.6855
PM7_Electronigativity_ev	7.6855
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	7.076423894812508
OPENEYE_Name	4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]-3-methoxy-benzonitrile
SMILES	C(#N)c1ccc(c(c1)OC)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	COc1cc(C#N)ccc1OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C29H30F2N2O2/c1-34-28-19-21(20-32)3-12-27(28)35-18-2-15-33-16-13-24(14-17-33)29(22-4-8-25(30)9-5-22)23-6-10-26(31)11-7-23/h3-12,19,24,29H,2,13-18H2,1H3/p+1/fC29H31F2N2O2/h33H/q+1
InChI_3D	1S/C29H30F2N2O2/c1-34-28-19-21(20-32)3-12-27(28)35-18-2-15-33-16-13-24(14-17-33)29(22-4-8-25(30)9-5-22)23-6-10-26(31)11-7-23/h3-12,19,24,29H,2,13-18H2,1H3/p+1
AuxInfo	1/1/N:25,26,2,3,4,5,6,8,9,10,11,7,20,21,27,22,23,28,12,1,13,14,15,24,18,19,16,17,29,34,35,30,31,32,33/E:(4,5,6,7)(8,9,10,11)(13,14)(16,17)(22,23)(25,26)(30,31)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;d3;s4;d5;s6;;s1s2d12;s3d4;s5d6;s7;s12d16;s8d9;s10d11;;;s20;s21;s20s21;;;s26;s26;s14s15s24;t1;s22s23s27;s17s25;s16s28;s18;s19;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:-1.6854,9.4048,0;-1.3899,7.6974,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-1.7301,6.757,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-3.0198,8.2924,0;-2.0297,8.466,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.7202,6.5835,0;-3.3701,7.3503,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.9971,7.9443,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-1.3411,10.3437,0;0,2.0104,0;-4.3551,7.1776,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-.8974,7.7838,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-1.4085,6.3742,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-3.3397,8.6767,0;-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;-4.6138,8.2653,0;-5.3804,7.6232,0;-5.3181,8.3276,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL103777_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103777_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103777_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103777_p7.sdf