CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102696_p7 (2826)

Formula C₂₈H₃₂F₂NO₂

MW 452.57

InChIKey AFYKDIKAZAWWLP-PIVJQHOINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.92

logP 6.4385

PSA 22.9

MR 132.432

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.90065

PM7_Total_Energy_ev -5572.22997

PM7_Electronic_Energy_ev -51102.33079

PM7_Dipole_Debye 12.78087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.807

PM7_LUMO_Energy_ev -3.147

PM7_COSMO_Area_square_ang 448.24

PM7_COSMO_Volue_cubic_ang 567.12

PM7_Electron_Affinity_ev 3.147

PM7_Ionization_Energy_ev 11.807

PM7_Energy_Gap_ev 8.66

PM7_Global_Hardness_ev 4.33

PM7_Global_Softness_ev 0.23094688221709006

PM7_Chemical_Potential_ev -7.477

PM7_Electronigativity_ev 7.477

PM7_Back_Donation_Energy_ev -1.0825

PM7_Electrophilicity_ev 6.455603810623557

OPENEYE_Name 4-[bis(4-fluorophenyl)methyl]-1-[3-(2-methoxyphenoxy)propyl]piperidin-1-ium

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

Canonical_SMILES COc1ccccc1OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C28H31F2NO2/c1-32-26-5-2-3-6-27(26)33-20-4-17-31-18-15-23(16-19-31)28(21-7-11-24(29)12-8-21)22-9-13-25(30)14-10-22/h2-3,5-14,23,28H,4,15-20H2,1H3/p+1/fC28H32F2NO2/h31H/q+1

InChI_3D 1S/C28H31F2NO2/c1-32-26-5-2-3-6-27(26)33-20-4-17-31-18-15-23(16-19-31)28(21-7-11-24(29)12-8-21)22-9-13-25(30)14-10-22/h2-3,5-14,23,28H,4,15-20H2,1H3/p+1

AuxInfo 1/1/N:24,1,2,25,7,8,3,4,5,6,9,10,11,12,19,20,26,21,22,27,13,14,23,17,18,15,16,28,32,33,29,30,31/E:(7,8,9,10)(11,12,13,14)(15,16)(18,19)(21,22)(24,25)(29,30)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s9d10;s11d12;;;s19;s20;s19s20;;;s25;s25;s13s14s23;s21s22s26;s15s24;s16s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:-2.0363,8.474,0;-1.3898,7.711,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-3.0213,8.3012,0;-1.7318,6.7658,0;-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;-3.3633,7.356,0;-2.7202,6.5835,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.6912,6.2439,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-4.3483,7.1833,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-1.8663,8.9441,0;-.8977,7.7995,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-3.3429,8.6841,0;-1.4085,6.3843,0;-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;-4.2215,6.0725,0;-5.1609,6.4154,0;-4.8627,5.7743,0;-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 CHEMBL102696_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102696_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102696_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102696_p7.sdf

Formula	C₂₈H₃₂F₂NO₂
MW	452.57
InChIKey	AFYKDIKAZAWWLP-PIVJQHOINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.92
logP	6.4385
PSA	22.9
MR	132.432
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.90065
PM7_Total_Energy_ev	-5572.22997
PM7_Electronic_Energy_ev	-51102.33079
PM7_Dipole_Debye	12.78087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.807
PM7_LUMO_Energy_ev	-3.147
PM7_COSMO_Area_square_ang	448.24
PM7_COSMO_Volue_cubic_ang	567.12
PM7_Electron_Affinity_ev	3.147
PM7_Ionization_Energy_ev	11.807
PM7_Energy_Gap_ev	8.66
PM7_Global_Hardness_ev	4.33
PM7_Global_Softness_ev	0.23094688221709006
PM7_Chemical_Potential_ev	-7.477
PM7_Electronigativity_ev	7.477
PM7_Back_Donation_Energy_ev	-1.0825
PM7_Electrophilicity_ev	6.455603810623557
OPENEYE_Name	4-[bis(4-fluorophenyl)methyl]-1-[3-(2-methoxyphenoxy)propyl]piperidin-1-ium
SMILES	c1ccc(c(c1)OC)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	COc1ccccc1OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C28H31F2NO2/c1-32-26-5-2-3-6-27(26)33-20-4-17-31-18-15-23(16-19-31)28(21-7-11-24(29)12-8-21)22-9-13-25(30)14-10-22/h2-3,5-14,23,28H,4,15-20H2,1H3/p+1/fC28H32F2NO2/h31H/q+1
InChI_3D	1S/C28H31F2NO2/c1-32-26-5-2-3-6-27(26)33-20-4-17-31-18-15-23(16-19-31)28(21-7-11-24(29)12-8-21)22-9-13-25(30)14-10-22/h2-3,5-14,23,28H,4,15-20H2,1H3/p+1
AuxInfo	1/1/N:24,1,2,25,7,8,3,4,5,6,9,10,11,12,19,20,26,21,22,27,13,14,23,17,18,15,16,28,32,33,29,30,31/E:(7,8,9,10)(11,12,13,14)(15,16)(18,19)(21,22)(24,25)(29,30)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s9d10;s11d12;;;s19;s20;s19s20;;;s25;s25;s13s14s23;s21s22s26;s15s24;s16s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:-2.0363,8.474,0;-1.3898,7.711,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-3.0213,8.3012,0;-1.7318,6.7658,0;-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;-3.3633,7.356,0;-2.7202,6.5835,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.6912,6.2439,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-4.3483,7.1833,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-1.8663,8.9441,0;-.8977,7.7995,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-3.3429,8.6841,0;-1.4085,6.3843,0;-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;-4.2215,6.0725,0;-5.1609,6.4154,0;-4.8627,5.7743,0;-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	CHEMBL102696_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102696_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102696_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102696_p7.sdf