CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102887_p7 (2998)

Formula C₃₁H₃₂Br₂N₃O

MW 622.42

InChIKey MQXUGPXFUUIGLD-NKADCVGLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.51

logP 6.294

PSA 49.81

MR 163.842

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.59732

PM7_Total_Energy_ev -5531.60213

PM7_Electronic_Energy_ev -55748.69695

PM7_Dipole_Debye 19.49748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.341

PM7_LUMO_Energy_ev -4.608

PM7_COSMO_Area_square_ang 526.71

PM7_COSMO_Volue_cubic_ang 662.53

PM7_Electron_Affinity_ev 4.608

PM7_Ionization_Energy_ev 11.341

PM7_Energy_Gap_ev 6.733

PM7_Global_Hardness_ev 3.3665

PM7_Global_Softness_ev 0.2970444081390168

PM7_Chemical_Potential_ev -7.9745

PM7_Electronigativity_ev 7.9745

PM7_Back_Donation_Energy_ev -0.841625

PM7_Electrophilicity_ev 9.444920577751374

OPENEYE_Name [(2~{R},4~{S})-2-[(3,5-dibromophenyl)methyl]-1-(3,5-dimethylbenzoyl)-4-piperidyl]-(4-quinolylmethyl)ammonium

SMILES c1ccc2c(c1)c(ccn2)C[NH2+]C3CCN(C(C3)Cc4cc(cc(c4)Br)Br)C(=O)c5cc(cc(c5)C)C

Canonical_SMILES Brc1cc(cc(c1)Br)C[C@@H]1C[C@H](CCN1C(=O)c1cc(C)cc(c1)C)[NH2+]Cc1ccnc2c1cccc2

InChI 1/C31H31Br2N3O/c1-20-11-21(2)13-24(12-20)31(37)36-10-8-27(18-28(36)16-22-14-25(32)17-26(33)15-22)35-19-23-7-9-34-30-6-4-3-5-29(23)30/h3-7,9,11-15,17,27-28,35H,8,10,16,18-19H2,1-2H3/p+1/fC31H32Br2N3O/h35H/q+1

InChI_3D 1S/C31H31Br2N3O/c1-20-11-21(2)13-24(12-20)31(37)36-10-8-27(18-28(36)16-22-14-25(32)17-26(33)15-22)35-19-23-7-9-34-30-6-4-3-5-29(23)30/h3-7,9,11-15,17,27-28,35H,8,10,16,18-19H2,1-2H3/p+1/t27-,28+/m0/s1

AuxInfo 1/1/N:28,29,1,2,3,4,5,23,12,25,8,6,7,9,10,30,11,24,31,16,17,18,15,14,20,21,26,27,13,19,22,36,37,32,34,33,35/E:(1,2)(12,13)(14,15)(20,21)(25,26)(32,33)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;;;s5;d3;d6s7;d5s13;s6d8;d7s8;d9s10;d4s13;s9d11;d10s11;s14;;;s23;s23s24;s24;s16;s17;s18s27;s15;d12s19;s22s25s27;s26s31;d22;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;s34;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;.5831,-8.9636,0;2.2171,-8.3801,0;1.9055,-10.0869,0;-2.3059,-5.6897,0;-1.4535,-7.201,0;-3.1884,-7.1837,0;3.4848,1.0014,0;1.7371,0,0;1.2283,-8.1996,0;2.6039,-.5053,0;.9167,-9.9064,0;2.5608,-9.3247,0;-1.4434,-6.1958,0;1.7414,1.0089,0;-3.1783,-6.1785,0;-2.326,-7.7,0;.6373,-6.5524,0;2.9234,-5.1955,0;1.5995,-4.0742,0;2.2738,-5.9626,0;2.583,-4.2552,0;.9498,-4.8412,0;.2681,-10.6676,0;3.5445,-9.5043,0;.0796,-5.3338,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.2837,-5.7893,0;2.5927,-2.5053,0;-.3467,-6.3742,0;-4.0386,-5.6686,0;-2.336,-8.7,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;.0912,-8.8738,0;2.5397,-7.9981,0;2.0723,-10.5583,0;-2.3009,-5.1897,0;-1.0222,-7.454,0;-3.6246,-7.428,0;3.9191,1.2491,0;3.3571,-4.9467,0;3.2434,-5.5797,0;1.1679,-3.8218,0;1.7736,-3.6055,0;2.7061,-6.2137,0;2.1024,-6.4323,0;3.0757,-4.1702,0;.6309,-4.4561,0;.6487,-10.9918,0;-.1125,-10.3433,0;-.0561,-11.0482,0;3.6343,-9.0125,0;3.4547,-9.9962,0;4.0364,-9.5941,0;-.1667,-4.8987,0;.3258,-5.769,0;2.0983,-1.5025,0;3.0983,-1.5081,0;2.0928,-2.5025,0;3.0927,-2.5081,0;

Duplicates CHEMBL102887_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102887_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102887_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102887_p7.sdf

Formula	C₃₁H₃₂Br₂N₃O
MW	622.42
InChIKey	MQXUGPXFUUIGLD-NKADCVGLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.51
logP	6.294
PSA	49.81
MR	163.842
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.59732
PM7_Total_Energy_ev	-5531.60213
PM7_Electronic_Energy_ev	-55748.69695
PM7_Dipole_Debye	19.49748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.341
PM7_LUMO_Energy_ev	-4.608
PM7_COSMO_Area_square_ang	526.71
PM7_COSMO_Volue_cubic_ang	662.53
PM7_Electron_Affinity_ev	4.608
PM7_Ionization_Energy_ev	11.341
PM7_Energy_Gap_ev	6.733
PM7_Global_Hardness_ev	3.3665
PM7_Global_Softness_ev	0.2970444081390168
PM7_Chemical_Potential_ev	-7.9745
PM7_Electronigativity_ev	7.9745
PM7_Back_Donation_Energy_ev	-0.841625
PM7_Electrophilicity_ev	9.444920577751374
OPENEYE_Name	[(2~{R},4~{S})-2-[(3,5-dibromophenyl)methyl]-1-(3,5-dimethylbenzoyl)-4-piperidyl]-(4-quinolylmethyl)ammonium
SMILES	c1ccc2c(c1)c(ccn2)C[NH2+]C3CCN(C(C3)Cc4cc(cc(c4)Br)Br)C(=O)c5cc(cc(c5)C)C
Canonical_SMILES	Brc1cc(cc(c1)Br)C[C@@H]1C[C@H](CCN1C(=O)c1cc(C)cc(c1)C)[NH2+]Cc1ccnc2c1cccc2
InChI	1/C31H31Br2N3O/c1-20-11-21(2)13-24(12-20)31(37)36-10-8-27(18-28(36)16-22-14-25(32)17-26(33)15-22)35-19-23-7-9-34-30-6-4-3-5-29(23)30/h3-7,9,11-15,17,27-28,35H,8,10,16,18-19H2,1-2H3/p+1/fC31H32Br2N3O/h35H/q+1
InChI_3D	1S/C31H31Br2N3O/c1-20-11-21(2)13-24(12-20)31(37)36-10-8-27(18-28(36)16-22-14-25(32)17-26(33)15-22)35-19-23-7-9-34-30-6-4-3-5-29(23)30/h3-7,9,11-15,17,27-28,35H,8,10,16,18-19H2,1-2H3/p+1/t27-,28+/m0/s1
AuxInfo	1/1/N:28,29,1,2,3,4,5,23,12,25,8,6,7,9,10,30,11,24,31,16,17,18,15,14,20,21,26,27,13,19,22,36,37,32,34,33,35/E:(1,2)(12,13)(14,15)(20,21)(25,26)(32,33)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;;;s5;d3;d6s7;d5s13;s6d8;d7s8;d9s10;d4s13;s9d11;d10s11;s14;;;s23;s23s24;s24;s16;s17;s18s27;s15;d12s19;s22s25s27;s26s31;d22;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;s34;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;.5831,-8.9636,0;2.2171,-8.3801,0;1.9055,-10.0869,0;-2.3059,-5.6897,0;-1.4535,-7.201,0;-3.1884,-7.1837,0;3.4848,1.0014,0;1.7371,0,0;1.2283,-8.1996,0;2.6039,-.5053,0;.9167,-9.9064,0;2.5608,-9.3247,0;-1.4434,-6.1958,0;1.7414,1.0089,0;-3.1783,-6.1785,0;-2.326,-7.7,0;.6373,-6.5524,0;2.9234,-5.1955,0;1.5995,-4.0742,0;2.2738,-5.9626,0;2.583,-4.2552,0;.9498,-4.8412,0;.2681,-10.6676,0;3.5445,-9.5043,0;.0796,-5.3338,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.2837,-5.7893,0;2.5927,-2.5053,0;-.3467,-6.3742,0;-4.0386,-5.6686,0;-2.336,-8.7,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;.0912,-8.8738,0;2.5397,-7.9981,0;2.0723,-10.5583,0;-2.3009,-5.1897,0;-1.0222,-7.454,0;-3.6246,-7.428,0;3.9191,1.2491,0;3.3571,-4.9467,0;3.2434,-5.5797,0;1.1679,-3.8218,0;1.7736,-3.6055,0;2.7061,-6.2137,0;2.1024,-6.4323,0;3.0757,-4.1702,0;.6309,-4.4561,0;.6487,-10.9918,0;-.1125,-10.3433,0;-.0561,-11.0482,0;3.6343,-9.0125,0;3.4547,-9.9962,0;4.0364,-9.5941,0;-.1667,-4.8987,0;.3258,-5.769,0;2.0983,-1.5025,0;3.0983,-1.5081,0;2.0928,-2.5025,0;3.0927,-2.5081,0;
Duplicates	CHEMBL102887_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102887_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102887_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102887_p7.sdf