CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106767_p0 (7171)

Formula C₂₇H₃₄BrN₃O₃

MW 528.49

InChIKey JLFLNZCJUVHUGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.28

logP 5.0963

PSA 65.37

MR 147.698

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.47173

PM7_Total_Energy_ev -5440.89647

PM7_Electronic_Energy_ev -52487.76135

PM7_Dipole_Debye 4.57825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.451

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 486.7

PM7_COSMO_Volue_cubic_ang 610.47

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 8.451

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -4.464

PM7_Electronigativity_ev 4.464

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 2.499033860045147

OPENEYE_Name [4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-methoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2-hydroxy-6-methyl-phenyl)methanone

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

Canonical_SMILES CO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1O

InChI 1/C27H34BrN3O3/c1-19-5-4-6-23(32)24(19)26(33)30-17-13-27(2,14-18-30)31-15-11-21(12-16-31)25(29-34-3)20-7-9-22(28)10-8-20/h4-10,21,32H,11-18H2,1-3H3

InChI_3D 1S/C27H34BrN3O3/c1-19-5-4-6-23(32)24(19)26(33)30-17-13-27(2,14-18-30)31-15-11-21(12-16-31)25(29-34-3)20-7-9-22(28)10-8-20/h4-10,21,32H,11-18H2,1-3H3/b29-25+

AuxInfo 1/0/N:25,26,27,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,10,8,23,12,11,9,13,14,24,34,28,29,30,32,31,33/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s24;;w13;s14s21s22;s19s20s24;d14;s11;s27s28;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;s32;/rC:-1.3922,9.4693,0;-.9434,-2.4709,0;.6864,-1.8759,0;-2.3762,9.2909,0;-.7446,8.7006,0;-.5987,-3.4151,0;1.0311,-2.8201,0;-.2991,-1.706,0;-2.0714,7.5827,0;-2.7191,8.3515,0;-1.0809,7.7534,0;.3903,-3.5945,0;-.642,-.7667,0;-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;-4.4423,8.0467,0;1.7228,3.4532,0;-3.254,-1.1879,0;-1.627,-.594,0;-1.2908,5.3017,0;0,2.0104,0;-3.3993,6.4707,0;-.4366,6.9886,0;-2.2691,-1.3606,0;.7332,-4.5339,0;-1.2228,9.9398,0;-1.4358,-2.3838,0;1.0069,-1.4921,0;-2.6983,9.6733,0;-.2526,8.7899,0;-.9208,-3.7975,0;1.5238,-2.905,0;-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;.7779,4.4475,0;-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;-4.3552,7.5543,0;-4.5294,8.539,0;-4.9347,7.9596,0;1.8106,3.9454,0;1.635,2.9609,0;2.2151,3.3654,0;-3.3404,-1.6804,0;-3.7465,-1.1016,0;-3.1677,-.6955,0;.0557,7.0764,0;

Duplicates CHEMBL106767_p0;CHEMBL139459_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106767_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106767_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106767_p0.sdf

Formula	C₂₇H₃₄BrN₃O₃
MW	528.49
InChIKey	JLFLNZCJUVHUGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.28
logP	5.0963
PSA	65.37
MR	147.698
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.47173
PM7_Total_Energy_ev	-5440.89647
PM7_Electronic_Energy_ev	-52487.76135
PM7_Dipole_Debye	4.57825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.451
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	486.7
PM7_COSMO_Volue_cubic_ang	610.47
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	8.451
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-4.464
PM7_Electronigativity_ev	4.464
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	2.499033860045147
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-methoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2-hydroxy-6-methyl-phenyl)methanone
SMILES	c1cc(c(c(c1)O)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=NOC)c4ccc(cc4)Br)C
Canonical_SMILES	CO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1O
InChI	1/C27H34BrN3O3/c1-19-5-4-6-23(32)24(19)26(33)30-17-13-27(2,14-18-30)31-15-11-21(12-16-31)25(29-34-3)20-7-9-22(28)10-8-20/h4-10,21,32H,11-18H2,1-3H3
InChI_3D	1S/C27H34BrN3O3/c1-19-5-4-6-23(32)24(19)26(33)30-17-13-27(2,14-18-30)31-15-11-21(12-16-31)25(29-34-3)20-7-9-22(28)10-8-20/h4-10,21,32H,11-18H2,1-3H3/b29-25+
AuxInfo	1/0/N:25,26,27,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,10,8,23,12,11,9,13,14,24,34,28,29,30,32,31,33/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s24;;w13;s14s21s22;s19s20s24;d14;s11;s27s28;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;s32;/rC:-1.3922,9.4693,0;-.9434,-2.4709,0;.6864,-1.8759,0;-2.3762,9.2909,0;-.7446,8.7006,0;-.5987,-3.4151,0;1.0311,-2.8201,0;-.2991,-1.706,0;-2.0714,7.5827,0;-2.7191,8.3515,0;-1.0809,7.7534,0;.3903,-3.5945,0;-.642,-.7667,0;-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;-4.4423,8.0467,0;1.7228,3.4532,0;-3.254,-1.1879,0;-1.627,-.594,0;-1.2908,5.3017,0;0,2.0104,0;-3.3993,6.4707,0;-.4366,6.9886,0;-2.2691,-1.3606,0;.7332,-4.5339,0;-1.2228,9.9398,0;-1.4358,-2.3838,0;1.0069,-1.4921,0;-2.6983,9.6733,0;-.2526,8.7899,0;-.9208,-3.7975,0;1.5238,-2.905,0;-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;.7779,4.4475,0;-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;-4.3552,7.5543,0;-4.5294,8.539,0;-4.9347,7.9596,0;1.8106,3.9454,0;1.635,2.9609,0;2.2151,3.3654,0;-3.3404,-1.6804,0;-3.7465,-1.1016,0;-3.1677,-.6955,0;.0557,7.0764,0;
Duplicates	CHEMBL106767_p0;CHEMBL139459_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106767_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106767_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106767_p0.sdf