CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102719_p7 (2842)

Formula C₂₉H₃₁F₂NO₄

MW 495.57

InChIKey BAARGQXTUQRRII-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.64

logP 6.1367

PSA 60.2

MR 139.391

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.83317

PM7_Total_Energy_ev -6276.61501

PM7_Electronic_Energy_ev -60376.37869

PM7_Dipole_Debye 19.97443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.244

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 445.4

PM7_COSMO_Volue_cubic_ang 598

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 8.244

PM7_Energy_Gap_ev 7.252

PM7_Global_Hardness_ev 3.626

PM7_Global_Softness_ev 0.27578599007170435

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -0.9065

PM7_Electrophilicity_ev 2.940695532266961

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

SMILES c1cc(c(cc1C(=O)[O-])OC)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

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

InChI 1/C29H31F2NO4/c1-35-27-19-23(29(33)34)7-12-26(27)36-18-2-15-32-16-13-22(14-17-32)28(20-3-8-24(30)9-4-20)21-5-10-25(31)11-6-21/h3-12,19,22,28H,2,13-18H2,1H3,(H,33,34)/f/h32H

InChI_3D 1S/C29H31F2NO4/c1-35-27-19-23(29(33)34)7-12-26(27)36-18-2-15-32-16-13-22(14-17-32)28(20-3-8-24(30)9-4-20)21-5-10-25(31)11-6-21/h3-12,19,22,28H,2,13-18H2,1H3,(H,33,34)/p+1

AuxInfo 1/1/N:25,26,2,3,4,5,1,7,8,9,10,6,20,21,27,22,23,28,11,13,14,24,12,17,18,15,16,29,19,35,36,30,31,32,33,34/E:(3,4,5,6)(8,9,10,11)(13,14)(16,17)(20,21)(24,25)(30,31)(33,34)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;;;s26;s26;s13s14s24;s22s23s27;d19;s19;s16s25;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;s27;s27;s28;s28;s29;s30;/rC:-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;-1.6854,9.4048,0;-.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;0,2.0104,0;-.7002,9.5761,0;-2.3263,10.1724,0;-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 CHEMBL102719_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102719_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102719_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102719_p7.sdf

Formula	C₂₉H₃₁F₂NO₄
MW	495.57
InChIKey	BAARGQXTUQRRII-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.64
logP	6.1367
PSA	60.2
MR	139.391
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.83317
PM7_Total_Energy_ev	-6276.61501
PM7_Electronic_Energy_ev	-60376.37869
PM7_Dipole_Debye	19.97443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.244
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	445.4
PM7_COSMO_Volue_cubic_ang	598
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	8.244
PM7_Energy_Gap_ev	7.252
PM7_Global_Hardness_ev	3.626
PM7_Global_Softness_ev	0.27578599007170435
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-0.9065
PM7_Electrophilicity_ev	2.940695532266961
OPENEYE_Name	4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]-3-methoxy-benzoate
SMILES	c1cc(c(cc1C(=O)[O-])OC)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)c1ccc(cc1)F)C(=O)O
InChI	1/C29H31F2NO4/c1-35-27-19-23(29(33)34)7-12-26(27)36-18-2-15-32-16-13-22(14-17-32)28(20-3-8-24(30)9-4-20)21-5-10-25(31)11-6-21/h3-12,19,22,28H,2,13-18H2,1H3,(H,33,34)/f/h32H
InChI_3D	1S/C29H31F2NO4/c1-35-27-19-23(29(33)34)7-12-26(27)36-18-2-15-32-16-13-22(14-17-32)28(20-3-8-24(30)9-4-20)21-5-10-25(31)11-6-21/h3-12,19,22,28H,2,13-18H2,1H3,(H,33,34)/p+1
AuxInfo	1/1/N:25,26,2,3,4,5,1,7,8,9,10,6,20,21,27,22,23,28,11,13,14,24,12,17,18,15,16,29,19,35,36,30,31,32,33,34/E:(3,4,5,6)(8,9,10,11)(13,14)(16,17)(20,21)(24,25)(30,31)(33,34)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;;;s26;s26;s13s14s24;s22s23s27;d19;s19;s16s25;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;s27;s27;s28;s28;s29;s30;/rC:-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;-1.6854,9.4048,0;-.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;0,2.0104,0;-.7002,9.5761,0;-2.3263,10.1724,0;-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	CHEMBL102719_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102719_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102719_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102719_p7.sdf