CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106209_p0 (6524)

Formula C₂₇H₃₃BrN₂O₂

MW 497.47

InChIKey FMNMLKWJLFYSMF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.58

logP 5.5313

PSA 40.62

MR 141.486

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.39261

PM7_Total_Energy_ev -4947.63066

PM7_Electronic_Energy_ev -47007.34618

PM7_Dipole_Debye 3.30966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 459.48

PM7_COSMO_Volue_cubic_ang 575.02

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 7.632

PM7_Global_Hardness_ev 3.816

PM7_Global_Softness_ev 0.2620545073375262

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -0.954

PM7_Electrophilicity_ev 3.0453408018867925

OPENEYE_Name (4-bromophenyl)-[1-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]-4-piperidyl]methanone

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=O)c4ccc(cc4)Br)C

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

InChI 1/C27H33BrN2O2/c1-19-5-4-6-20(2)24(19)26(32)29-17-13-27(3,14-18-29)30-15-11-22(12-16-30)25(31)21-7-9-23(28)10-8-21/h4-10,22H,11-18H2,1-3H3

InChI_3D 1S/C27H33BrN2O2/c1-19-5-4-6-20(2)24(19)26(32)29-17-13-27(3,14-18-29)30-15-11-22(12-16-30)25(31)21-7-9-23(28)10-8-21/h4-10,22H,11-18H2,1-3H3

AuxInfo 1/0/N:25,26,27,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,10,11,8,23,12,9,13,14,24,32,28,29,30,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s11;s24;s14s21s22;s19s20s24;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:1.135,10.1739,0;1.4249,-3.0459,0;-.2049,-2.4509,0;2.119,9.9954,0;.4874,9.4051,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;1.8142,8.2873,0;2.4619,9.056,0;.8237,8.4579,0;.0912,-4.1695,0;1.1236,-1.3417,0;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;3.4466,8.8818,0;.1794,7.6931,0;-1.7228,3.4532,0;1.2908,5.3017,0;0,2.0104,0;2.1086,-1.169,0;3.3993,6.4707,0;-.2517,-5.1089,0;.9656,10.6443,0;1.9173,-2.9588,0;-.5253,-2.0671,0;2.4411,10.3778,0;-.0046,9.4944,0;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;3.3595,8.3895,0;3.5337,9.3742,0;3.939,8.7947,0;.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 CHEMBL106209_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106209_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106209_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106209_p0.sdf

Formula	C₂₇H₃₃BrN₂O₂
MW	497.47
InChIKey	FMNMLKWJLFYSMF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.58
logP	5.5313
PSA	40.62
MR	141.486
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.39261
PM7_Total_Energy_ev	-4947.63066
PM7_Electronic_Energy_ev	-47007.34618
PM7_Dipole_Debye	3.30966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	459.48
PM7_COSMO_Volue_cubic_ang	575.02
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	7.632
PM7_Global_Hardness_ev	3.816
PM7_Global_Softness_ev	0.2620545073375262
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-0.954
PM7_Electrophilicity_ev	3.0453408018867925
OPENEYE_Name	(4-bromophenyl)-[1-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]-4-piperidyl]methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=O)c4ccc(cc4)Br)C
Canonical_SMILES	Brc1ccc(cc1)C(=O)[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
InChI	1/C27H33BrN2O2/c1-19-5-4-6-20(2)24(19)26(32)29-17-13-27(3,14-18-29)30-15-11-22(12-16-30)25(31)21-7-9-23(28)10-8-21/h4-10,22H,11-18H2,1-3H3
InChI_3D	1S/C27H33BrN2O2/c1-19-5-4-6-20(2)24(19)26(32)29-17-13-27(3,14-18-29)30-15-11-22(12-16-30)25(31)21-7-9-23(28)10-8-21/h4-10,22H,11-18H2,1-3H3
AuxInfo	1/0/N:25,26,27,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,10,11,8,23,12,9,13,14,24,32,28,29,30,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s11;s24;s14s21s22;s19s20s24;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:1.135,10.1739,0;1.4249,-3.0459,0;-.2049,-2.4509,0;2.119,9.9954,0;.4874,9.4051,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;1.8142,8.2873,0;2.4619,9.056,0;.8237,8.4579,0;.0912,-4.1695,0;1.1236,-1.3417,0;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;3.4466,8.8818,0;.1794,7.6931,0;-1.7228,3.4532,0;1.2908,5.3017,0;0,2.0104,0;2.1086,-1.169,0;3.3993,6.4707,0;-.2517,-5.1089,0;.9656,10.6443,0;1.9173,-2.9588,0;-.5253,-2.0671,0;2.4411,10.3778,0;-.0046,9.4944,0;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;3.3595,8.3895,0;3.5337,9.3742,0;3.939,8.7947,0;.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	CHEMBL106209_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106209_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106209_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106209_p0.sdf