CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108569_p7 (9183)

Formula C₂₆H₃₄BrN₂O₂

MW 486.47

InChIKey URLJOVIBMPWIOI-QJLCHCPSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 1

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 5.73

logP 5.694

PSA 33.98

MR 138.746

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.24691

PM7_Total_Energy_ev -4831.99338

PM7_Electronic_Energy_ev -45685.10219

PM7_Dipole_Debye 9.54941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.439

PM7_LUMO_Energy_ev -3.677

PM7_COSMO_Area_square_ang 457.01

PM7_COSMO_Volue_cubic_ang 563.85

PM7_Electron_Affinity_ev 3.677

PM7_Ionization_Energy_ev 11.439

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -7.558

PM7_Electronigativity_ev 7.558

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 7.359361504766813

OPENEYE_Name [4-[4-(4-bromophenoxy)piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)Oc4ccc(cc4)Br)C

Canonical_SMILES Brc1ccc(cc1)O[C@@H]1CC[N@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C

InChI 1/C26H33BrN2O2/c1-19-5-4-6-20(2)24(19)25(30)28-17-13-26(3,14-18-28)29-15-11-23(12-16-29)31-22-9-7-21(27)8-10-22/h4-10,23H,11-18H2,1-3H3/p+1/fC26H34BrN2O2/h29H/q+1

InChI_3D 1S/C26H33BrN2O2/c1-19-5-4-6-20(2)24(19)25(30)28-17-13-26(3,14-18-28)29-15-11-23(12-16-29)31-22-9-7-21(27)8-10-22/h4-10,23H,11-18H2,1-3H3/p+1

AuxInfo 1/1/N:24,25,26,1,2,3,6,7,4,5,14,15,16,17,18,19,20,21,9,10,12,11,22,8,13,23,31,27,28,29,30/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;d3s8;s4d5;s6d7;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s9;s10;s23;s13s20s21;s18s19s23;d13;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;/rC:-7.2355,1.1133,0;-6.2494,.9464,0;-7.583,2.0565,0;1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;-5.955,2.6563,0;-5.6074,1.7131,0;-6.9445,2.8328,0;.7807,-2.281,0;.0912,-4.1695,0;-4.8314,3.998,0;-.8675,.4975,0;.8675,.4975,0;-1.7673,2.5802,0;-1.4678,4.2891,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7574,2.7538,0;-2.4579,4.4627,0;;-1.1275,3.3488,0;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;1.1236,-1.3417,0;-.2517,-5.1089,0;-7.5548,.7285,0;-6.0766,.4772,0;-8.076,2.1399,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3336,2.3315,0;-1.9374,2.11,0;-1.4678,4.7891,0;-.9753,4.3755,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7559,2.2538,0;-3.2494,2.6645,0;-2.8901,4.714,0;-2.2864,4.9324,0;-.321,-.3833,0;-3.7977,1.9062,0;-3.9689,.9209,0;-3.3907,1.328,0;-7.7594,3.5983,0;-6.8211,3.944,0;-7.4631,4.2403,0;.638,3.7908,0;.138,4.6568,0;.821,4.4738,0;.3221,2.3928,0;

Duplicates CHEMBL108569_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108569_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108569_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108569_p7.sdf

Formula	C₂₆H₃₄BrN₂O₂
MW	486.47
InChIKey	URLJOVIBMPWIOI-QJLCHCPSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	1
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	5.73
logP	5.694
PSA	33.98
MR	138.746
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.24691
PM7_Total_Energy_ev	-4831.99338
PM7_Electronic_Energy_ev	-45685.10219
PM7_Dipole_Debye	9.54941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.439
PM7_LUMO_Energy_ev	-3.677
PM7_COSMO_Area_square_ang	457.01
PM7_COSMO_Volue_cubic_ang	563.85
PM7_Electron_Affinity_ev	3.677
PM7_Ionization_Energy_ev	11.439
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-7.558
PM7_Electronigativity_ev	7.558
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	7.359361504766813
OPENEYE_Name	[4-[4-(4-bromophenoxy)piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)Oc4ccc(cc4)Br)C
Canonical_SMILES	Brc1ccc(cc1)O[C@@H]1CC[N@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
InChI	1/C26H33BrN2O2/c1-19-5-4-6-20(2)24(19)25(30)28-17-13-26(3,14-18-28)29-15-11-23(12-16-29)31-22-9-7-21(27)8-10-22/h4-10,23H,11-18H2,1-3H3/p+1/fC26H34BrN2O2/h29H/q+1
InChI_3D	1S/C26H33BrN2O2/c1-19-5-4-6-20(2)24(19)25(30)28-17-13-26(3,14-18-28)29-15-11-23(12-16-29)31-22-9-7-21(27)8-10-22/h4-10,23H,11-18H2,1-3H3/p+1
AuxInfo	1/1/N:24,25,26,1,2,3,6,7,4,5,14,15,16,17,18,19,20,21,9,10,12,11,22,8,13,23,31,27,28,29,30/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;d3s8;s4d5;s6d7;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s9;s10;s23;s13s20s21;s18s19s23;d13;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;/rC:-7.2355,1.1133,0;-6.2494,.9464,0;-7.583,2.0565,0;1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;-5.955,2.6563,0;-5.6074,1.7131,0;-6.9445,2.8328,0;.7807,-2.281,0;.0912,-4.1695,0;-4.8314,3.998,0;-.8675,.4975,0;.8675,.4975,0;-1.7673,2.5802,0;-1.4678,4.2891,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7574,2.7538,0;-2.4579,4.4627,0;;-1.1275,3.3488,0;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;1.1236,-1.3417,0;-.2517,-5.1089,0;-7.5548,.7285,0;-6.0766,.4772,0;-8.076,2.1399,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3336,2.3315,0;-1.9374,2.11,0;-1.4678,4.7891,0;-.9753,4.3755,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7559,2.2538,0;-3.2494,2.6645,0;-2.8901,4.714,0;-2.2864,4.9324,0;-.321,-.3833,0;-3.7977,1.9062,0;-3.9689,.9209,0;-3.3907,1.328,0;-7.7594,3.5983,0;-6.8211,3.944,0;-7.4631,4.2403,0;.638,3.7908,0;.138,4.6568,0;.821,4.4738,0;.3221,2.3928,0;
Duplicates	CHEMBL108569_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108569_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108569_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108569_p7.sdf