CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106573_p7 (6944)

Formula C₃₃H₃₉BrN₃O₂

MW 589.59

InChIKey YPMFIWOXCFWBQO-BCWJSCLUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.75

logP 7.3459

PSA 46.34

MR 171.725

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.19412

PM7_Total_Energy_ev -5943.9672

PM7_Electronic_Energy_ev -63444.69156

PM7_Dipole_Debye 6.09139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.483

PM7_LUMO_Energy_ev -3.249

PM7_COSMO_Area_square_ang 539.67

PM7_COSMO_Volue_cubic_ang 696.38

PM7_Electron_Affinity_ev 3.249

PM7_Ionization_Energy_ev 11.483

PM7_Energy_Gap_ev 8.234

PM7_Global_Hardness_ev 4.117

PM7_Global_Softness_ev 0.24289531212047608

PM7_Chemical_Potential_ev -7.366

PM7_Electronigativity_ev 7.366

PM7_Back_Donation_Energy_ev -1.02925

PM7_Electrophilicity_ev 6.589501578819529

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

SMILES c1ccc(cc1)ON=C(c2ccc(cc2)Br)C3CC[NH+](CC3)C4(CCN(CC4)C(=O)c5c(cccc5C)C)C

Canonical_SMILES Brc1ccc(cc1)/C(=NOc1ccccc1)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C

InChI 1/C33H38BrN3O2/c1-24-8-7-9-25(2)30(24)32(38)36-22-18-33(3,19-23-36)37-20-16-27(17-21-37)31(26-12-14-28(34)15-13-26)35-39-29-10-5-4-6-11-29/h4-15,27H,16-23H2,1-3H3/p+1/fC33H39BrN3O2/h37H/q+1

InChI_3D 1S/C33H38BrN3O2/c1-24-8-7-9-25(2)30(24)32(38)36-22-18-33(3,19-23-36)37-20-16-27(17-21-37)31(26-12-14-28(34)15-13-26)35-39-29-10-5-4-6-11-29/h4-15,27H,16-23H2,1-3H3/p+1/b35-31+

AuxInfo 1/1/N:31,32,33,1,2,3,4,7,8,9,10,5,6,11,12,21,22,23,24,25,26,27,28,15,16,13,29,18,17,14,19,20,30,39,34,35,36,37,38/E:(1,2)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s4;s2;d3;d5;s6;s5d6;;s7d14;d8s14;d9s10;s11d12;s13;s14;;;;;s21;s22;s23;s24;s19s21s22;s23s24;s15;s16;s30;w19;s20s27s28;s25s26s30;d20;s17s34;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s36;/rC:5.7158,-1.4158,0;5.0759,-.6472,0;5.3756,-2.3561,0;-7.2355,1.1133,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-6.2494,.9464,0;-7.583,2.0565,0;4.0858,-.8208,0;4.3855,-2.5297,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;-5.955,2.6563,0;-5.6074,1.7131,0;-6.9445,2.8328,0;3.7356,-1.7629,0;.0912,-4.1695,0;1.1236,-1.3417,0;-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;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;2.1086,-1.169,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;2.7506,-1.9356,0;-.2517,-5.1089,0;6.2083,-1.3294,0;5.2481,-.1778,0;5.6971,-2.739,0;-7.5548,.7285,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-6.0766,.4772,0;-8.076,2.1399,0;3.7659,-.4365,0;4.2154,-2.9999,0;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;-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;-3.7977,1.9062,0;-3.9689,.9209,0;-3.3907,1.328,0;-7.7594,3.5983,0;-6.8211,3.944,0;-7.4631,4.2403,0;.638,3.7908,0;.138,4.6568,0;.821,4.4738,0;.3221,2.3928,0;

Duplicates CHEMBL106573_p7;CHEMBL140003_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106573_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106573_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106573_p7.sdf

Formula	C₃₃H₃₉BrN₃O₂
MW	589.59
InChIKey	YPMFIWOXCFWBQO-BCWJSCLUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.75
logP	7.3459
PSA	46.34
MR	171.725
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.19412
PM7_Total_Energy_ev	-5943.9672
PM7_Electronic_Energy_ev	-63444.69156
PM7_Dipole_Debye	6.09139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.483
PM7_LUMO_Energy_ev	-3.249
PM7_COSMO_Area_square_ang	539.67
PM7_COSMO_Volue_cubic_ang	696.38
PM7_Electron_Affinity_ev	3.249
PM7_Ionization_Energy_ev	11.483
PM7_Energy_Gap_ev	8.234
PM7_Global_Hardness_ev	4.117
PM7_Global_Softness_ev	0.24289531212047608
PM7_Chemical_Potential_ev	-7.366
PM7_Electronigativity_ev	7.366
PM7_Back_Donation_Energy_ev	-1.02925
PM7_Electrophilicity_ev	6.589501578819529
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-phenoxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
SMILES	c1ccc(cc1)ON=C(c2ccc(cc2)Br)C3CC[NH+](CC3)C4(CCN(CC4)C(=O)c5c(cccc5C)C)C
Canonical_SMILES	Brc1ccc(cc1)/C(=NOc1ccccc1)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
InChI	1/C33H38BrN3O2/c1-24-8-7-9-25(2)30(24)32(38)36-22-18-33(3,19-23-36)37-20-16-27(17-21-37)31(26-12-14-28(34)15-13-26)35-39-29-10-5-4-6-11-29/h4-15,27H,16-23H2,1-3H3/p+1/fC33H39BrN3O2/h37H/q+1
InChI_3D	1S/C33H38BrN3O2/c1-24-8-7-9-25(2)30(24)32(38)36-22-18-33(3,19-23-36)37-20-16-27(17-21-37)31(26-12-14-28(34)15-13-26)35-39-29-10-5-4-6-11-29/h4-15,27H,16-23H2,1-3H3/p+1/b35-31+
AuxInfo	1/1/N:31,32,33,1,2,3,4,7,8,9,10,5,6,11,12,21,22,23,24,25,26,27,28,15,16,13,29,18,17,14,19,20,30,39,34,35,36,37,38/E:(1,2)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s4;s2;d3;d5;s6;s5d6;;s7d14;d8s14;d9s10;s11d12;s13;s14;;;;;s21;s22;s23;s24;s19s21s22;s23s24;s15;s16;s30;w19;s20s27s28;s25s26s30;d20;s17s34;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s36;/rC:5.7158,-1.4158,0;5.0759,-.6472,0;5.3756,-2.3561,0;-7.2355,1.1133,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-6.2494,.9464,0;-7.583,2.0565,0;4.0858,-.8208,0;4.3855,-2.5297,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;-5.955,2.6563,0;-5.6074,1.7131,0;-6.9445,2.8328,0;3.7356,-1.7629,0;.0912,-4.1695,0;1.1236,-1.3417,0;-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;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;2.1086,-1.169,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;2.7506,-1.9356,0;-.2517,-5.1089,0;6.2083,-1.3294,0;5.2481,-.1778,0;5.6971,-2.739,0;-7.5548,.7285,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-6.0766,.4772,0;-8.076,2.1399,0;3.7659,-.4365,0;4.2154,-2.9999,0;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;-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;-3.7977,1.9062,0;-3.9689,.9209,0;-3.3907,1.328,0;-7.7594,3.5983,0;-6.8211,3.944,0;-7.4631,4.2403,0;.638,3.7908,0;.138,4.6568,0;.821,4.4738,0;.3221,2.3928,0;
Duplicates	CHEMBL106573_p7;CHEMBL140003_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106573_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106573_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106573_p7.sdf