CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109158_p7 (9818)

Formula C₂₇H₃₆BrN₄O₂

MW 528.51

InChIKey SIGNOFGQWWUQJS-FPGVTEBBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.39

logP 5.7683

PSA 72.36

MR 151.043

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.46753

PM7_Total_Energy_ev -5353.14838

PM7_Electronic_Energy_ev -53072.49849

PM7_Dipole_Debye 7.22864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.794

PM7_LUMO_Energy_ev -3.267

PM7_COSMO_Area_square_ang 489.04

PM7_COSMO_Volue_cubic_ang 618.37

PM7_Electron_Affinity_ev 3.267

PM7_Ionization_Energy_ev 10.794

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -7.0305

PM7_Electronigativity_ev 7.0305

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 6.566750398565166

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

SMILES c1cc(c(c(c1)N)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)cccc1N

InChI 1/C27H35BrN4O2/c1-19-5-4-6-23(29)24(19)26(33)31-17-13-27(2,14-18-31)32-15-11-21(12-16-32)25(30-34-3)20-7-9-22(28)10-8-20/h4-10,21H,11-18,29H2,1-3H3/p+1/fC27H36BrN4O2/h32H/q+1

InChI_3D 1S/C27H35BrN4O2/c1-19-5-4-6-23(29)24(19)26(33)31-17-13-27(2,14-18-31)32-15-11-21(12-16-32)25(30-34-3)20-7-9-22(28)10-8-20/h4-10,21H,11-18,29H2,1-3H3/p+1/b30-25+

AuxInfo 1/1/N:25,26,27,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,10,8,23,12,11,9,13,14,24,34,31,28,29,30,32,33/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s24;;w13;s14s21s22;s19s20s24;s11;d14;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;s31;s31;s30;/rC:6.1277,7.5224,0;-.9434,-2.4709,0;.6864,-1.8759,0;6.7652,6.7519,0;5.1371,7.3517,0;-.5987,-3.4151,0;1.0311,-2.8201,0;-.2991,-1.706,0;5.4316,5.6419,0;6.4222,5.8126,0;4.784,6.4106,0;.3903,-3.5945,0;-.642,-.7667,0;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;7.0631,5.0449,0;-.388,4.2238,0;-3.254,-1.1879,0;-1.627,-.594,0;3.1077,3.6959,0;0,2.0104,0;3.7985,6.2409,0;5.4735,3.2314,0;-2.2691,-1.3606,0;.7332,-4.5339,0;6.3012,7.9913,0;-1.4358,-2.3838,0;1.0069,-1.4921,0;7.258,6.8368,0;4.8183,7.737,0;-.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;6.6793,4.7245,0;7.4469,5.3653,0;7.3835,4.6611,0;-.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;3.6257,5.7717,0;3.4787,6.6252,0;-.3221,2.3928,0;

Duplicates CHEMBL109158_p7;CHEMBL139029_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109158_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109158_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109158_p7.sdf

Formula	C₂₇H₃₆BrN₄O₂
MW	528.51
InChIKey	SIGNOFGQWWUQJS-FPGVTEBBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.39
logP	5.7683
PSA	72.36
MR	151.043
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.46753
PM7_Total_Energy_ev	-5353.14838
PM7_Electronic_Energy_ev	-53072.49849
PM7_Dipole_Debye	7.22864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.794
PM7_LUMO_Energy_ev	-3.267
PM7_COSMO_Area_square_ang	489.04
PM7_COSMO_Volue_cubic_ang	618.37
PM7_Electron_Affinity_ev	3.267
PM7_Ionization_Energy_ev	10.794
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-7.0305
PM7_Electronigativity_ev	7.0305
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	6.566750398565166
OPENEYE_Name	(2-amino-6-methyl-phenyl)-[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-methoxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]methanone
SMILES	c1cc(c(c(c1)N)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)cccc1N
InChI	1/C27H35BrN4O2/c1-19-5-4-6-23(29)24(19)26(33)31-17-13-27(2,14-18-31)32-15-11-21(12-16-32)25(30-34-3)20-7-9-22(28)10-8-20/h4-10,21H,11-18,29H2,1-3H3/p+1/fC27H36BrN4O2/h32H/q+1
InChI_3D	1S/C27H35BrN4O2/c1-19-5-4-6-23(29)24(19)26(33)31-17-13-27(2,14-18-31)32-15-11-21(12-16-32)25(30-34-3)20-7-9-22(28)10-8-20/h4-10,21H,11-18,29H2,1-3H3/p+1/b30-25+
AuxInfo	1/1/N:25,26,27,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,10,8,23,12,11,9,13,14,24,34,31,28,29,30,32,33/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s24;;w13;s14s21s22;s19s20s24;s11;d14;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;s31;s31;s30;/rC:6.1277,7.5224,0;-.9434,-2.4709,0;.6864,-1.8759,0;6.7652,6.7519,0;5.1371,7.3517,0;-.5987,-3.4151,0;1.0311,-2.8201,0;-.2991,-1.706,0;5.4316,5.6419,0;6.4222,5.8126,0;4.784,6.4106,0;.3903,-3.5945,0;-.642,-.7667,0;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;7.0631,5.0449,0;-.388,4.2238,0;-3.254,-1.1879,0;-1.627,-.594,0;3.1077,3.6959,0;0,2.0104,0;3.7985,6.2409,0;5.4735,3.2314,0;-2.2691,-1.3606,0;.7332,-4.5339,0;6.3012,7.9913,0;-1.4358,-2.3838,0;1.0069,-1.4921,0;7.258,6.8368,0;4.8183,7.737,0;-.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;6.6793,4.7245,0;7.4469,5.3653,0;7.3835,4.6611,0;-.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;3.6257,5.7717,0;3.4787,6.6252,0;-.3221,2.3928,0;
Duplicates	CHEMBL109158_p7;CHEMBL139029_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109158_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109158_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109158_p7.sdf