CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106767_p7 (7172)

Formula C₂₇H₃₅BrN₃O₃

MW 529.5

InChIKey JLFLNZCJUVHUGI-JBVQJZQBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.28

logP 5.3105

PSA 66.57

MR 148.661

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.21881

PM7_Total_Energy_ev -5448.57314

PM7_Electronic_Energy_ev -53114.76664

PM7_Dipole_Debye 7.05886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.468

PM7_LUMO_Energy_ev -3.201

PM7_COSMO_Area_square_ang 486.62

PM7_COSMO_Volue_cubic_ang 612

PM7_Electron_Affinity_ev 3.201

PM7_Ionization_Energy_ev 11.468

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -7.3345

PM7_Electronigativity_ev 7.3345

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 6.5071840147574695

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

SMILES c1cc(c(c(c1)O)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)C(=NOC)c4ccc(cc4)Br)C

Canonical_SMILES CO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](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/p+1/fC27H35BrN3O3/h31H/q+1

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/p+1/b29-25+

AuxInfo 1/1/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)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:5.389,7.3929,0;-.9434,-2.4709,0;.6864,-1.8759,0;6.0265,6.6224,0;4.3984,7.2222,0;-.5987,-3.4151,0;1.0311,-2.8201,0;-.2991,-1.706,0;4.6929,5.5124,0;5.6835,5.6831,0;4.0453,6.2811,0;.3903,-3.5945,0;-.642,-.7667,0;4.0927,3.8685,0;-.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;6.3244,4.9154,0;-.388,4.2238,0;-3.254,-1.1879,0;-1.627,-.594,0;3.1077,3.6959,0;0,2.0104,0;4.7347,3.1019,0;3.0598,6.1114,0;-2.2691,-1.3606,0;.7332,-4.5339,0;5.5625,7.8618,0;-1.4358,-2.3838,0;1.0069,-1.4921,0;6.5192,6.7073,0;4.0796,7.6075,0;-.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;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;5.9405,4.595,0;6.7082,5.2358,0;6.6448,4.5316,0;-.638,3.7908,0;-.138,4.6568,0;-.821,4.4738,0;-3.3404,-1.6804,0;-3.7465,-1.1016,0;-3.1677,-.6955,0;2.7399,6.4957,0;-.3221,2.3928,0;

Duplicates CHEMBL106767_p7;CHEMBL139459_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106767_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106767_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106767_p7.sdf

Formula	C₂₇H₃₅BrN₃O₃
MW	529.5
InChIKey	JLFLNZCJUVHUGI-JBVQJZQBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.28
logP	5.3105
PSA	66.57
MR	148.661
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.21881
PM7_Total_Energy_ev	-5448.57314
PM7_Electronic_Energy_ev	-53114.76664
PM7_Dipole_Debye	7.05886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.468
PM7_LUMO_Energy_ev	-3.201
PM7_COSMO_Area_square_ang	486.62
PM7_COSMO_Volue_cubic_ang	612
PM7_Electron_Affinity_ev	3.201
PM7_Ionization_Energy_ev	11.468
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-7.3345
PM7_Electronigativity_ev	7.3345
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	6.5071840147574695
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-methoxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]-(2-hydroxy-6-methyl-phenyl)methanone
SMILES	c1cc(c(c(c1)O)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)C(=NOC)c4ccc(cc4)Br)C
Canonical_SMILES	CO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](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/p+1/fC27H35BrN3O3/h31H/q+1
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/p+1/b29-25+
AuxInfo	1/1/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)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:5.389,7.3929,0;-.9434,-2.4709,0;.6864,-1.8759,0;6.0265,6.6224,0;4.3984,7.2222,0;-.5987,-3.4151,0;1.0311,-2.8201,0;-.2991,-1.706,0;4.6929,5.5124,0;5.6835,5.6831,0;4.0453,6.2811,0;.3903,-3.5945,0;-.642,-.7667,0;4.0927,3.8685,0;-.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;6.3244,4.9154,0;-.388,4.2238,0;-3.254,-1.1879,0;-1.627,-.594,0;3.1077,3.6959,0;0,2.0104,0;4.7347,3.1019,0;3.0598,6.1114,0;-2.2691,-1.3606,0;.7332,-4.5339,0;5.5625,7.8618,0;-1.4358,-2.3838,0;1.0069,-1.4921,0;6.5192,6.7073,0;4.0796,7.6075,0;-.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;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;5.9405,4.595,0;6.7082,5.2358,0;6.6448,4.5316,0;-.638,3.7908,0;-.138,4.6568,0;-.821,4.4738,0;-3.3404,-1.6804,0;-3.7465,-1.1016,0;-3.1677,-.6955,0;2.7399,6.4957,0;-.3221,2.3928,0;
Duplicates	CHEMBL106767_p7;CHEMBL139459_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106767_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106767_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106767_p7.sdf