CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108569_p0 (9182)

Formula C₂₆H₃₃BrN₂O₂

MW 485.46

InChIKey URLJOVIBMPWIOI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.73

logP 5.4798

PSA 32.78

MR 137.784

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.24171

PM7_Total_Energy_ev -4824.74094

PM7_Electronic_Energy_ev -45087.32351

PM7_Dipole_Debye 4.51549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.237

PM7_COSMO_Area_square_ang 457.04

PM7_COSMO_Volue_cubic_ang 561.04

PM7_Electron_Affinity_ev 0.237

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -4.53

PM7_Electronigativity_ev 4.53

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 2.390041928721174

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

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)Oc4ccc(cc4)Br)C

Canonical_SMILES Brc1ccc(cc1)O[C@@H]1CCN(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

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

AuxInfo 1/0/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)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.135,10.1739,0;2.119,9.9954,0;.4874,9.4051,0;1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;1.8142,8.2873,0;2.4619,9.056,0;.8237,8.4579,0;.7807,-2.281,0;.0912,-4.1695,0;2.4144,6.6434,0;-.8675,.4975,0;.8675,.4975,0;.9845,3.5848,0;-.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;1.6299,4.3555,0;.2997,5.4694,0;;0,3.7604,0;4.1851,8.7512,0;.1794,7.6931,0;-1.7228,3.4532,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;1.1236,-1.3417,0;-.2517,-5.1089,0;.9656,10.6443,0;2.4411,10.3778,0;-.0046,9.4944,0;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;.813,3.1152,0;1.4175,3.3348,0;-.6678,5.0812,0;-.778,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9509,3.9722,0;2.0636,4.6042,0;.4684,5.9401,0;-.134,5.7182,0;-.321,-.3833,0;4.098,8.2588,0;4.2722,9.2436,0;4.6775,8.6641,0;.5618,7.371,0;-.203,8.0153,0;-.1428,7.3108,0;-1.8106,3.9454,0;-1.635,2.9609,0;-2.2151,3.3654,0;

Duplicates CHEMBL108569_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108569_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108569_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108569_p0.sdf

Formula	C₂₆H₃₃BrN₂O₂
MW	485.46
InChIKey	URLJOVIBMPWIOI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.73
logP	5.4798
PSA	32.78
MR	137.784
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.24171
PM7_Total_Energy_ev	-4824.74094
PM7_Electronic_Energy_ev	-45087.32351
PM7_Dipole_Debye	4.51549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.237
PM7_COSMO_Area_square_ang	457.04
PM7_COSMO_Volue_cubic_ang	561.04
PM7_Electron_Affinity_ev	0.237
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-4.53
PM7_Electronigativity_ev	4.53
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	2.390041928721174
OPENEYE_Name	[4-[4-(4-bromophenoxy)-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)Oc4ccc(cc4)Br)C
Canonical_SMILES	Brc1ccc(cc1)O[C@@H]1CCN(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
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
AuxInfo	1/0/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)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.135,10.1739,0;2.119,9.9954,0;.4874,9.4051,0;1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;1.8142,8.2873,0;2.4619,9.056,0;.8237,8.4579,0;.7807,-2.281,0;.0912,-4.1695,0;2.4144,6.6434,0;-.8675,.4975,0;.8675,.4975,0;.9845,3.5848,0;-.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;1.6299,4.3555,0;.2997,5.4694,0;;0,3.7604,0;4.1851,8.7512,0;.1794,7.6931,0;-1.7228,3.4532,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;1.1236,-1.3417,0;-.2517,-5.1089,0;.9656,10.6443,0;2.4411,10.3778,0;-.0046,9.4944,0;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;.813,3.1152,0;1.4175,3.3348,0;-.6678,5.0812,0;-.778,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9509,3.9722,0;2.0636,4.6042,0;.4684,5.9401,0;-.134,5.7182,0;-.321,-.3833,0;4.098,8.2588,0;4.2722,9.2436,0;4.6775,8.6641,0;.5618,7.371,0;-.203,8.0153,0;-.1428,7.3108,0;-1.8106,3.9454,0;-1.635,2.9609,0;-2.2151,3.3654,0;
Duplicates	CHEMBL108569_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108569_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108569_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108569_p0.sdf