CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109008_p7 (9654)

Formula C₃₀H₄₁BrN₃O₂

MW 555.58

InChIKey XEXZQYWUVMECQG-WGSSGDTRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 80

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 8.05

logP 6.6919

PSA 46.34

MR 161.218

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.63994

PM7_Total_Energy_ev -5603.41702

PM7_Electronic_Energy_ev -58604.21516

PM7_Dipole_Debye 7.25609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.448

PM7_LUMO_Energy_ev -3.27

PM7_COSMO_Area_square_ang 522.36

PM7_COSMO_Volue_cubic_ang 669.81

PM7_Electron_Affinity_ev 3.27

PM7_Ionization_Energy_ev 11.448

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -7.359

PM7_Electronigativity_ev 7.359

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 6.622020176082172

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

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

Canonical_SMILES CC(O/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C)C

InChI 1/C30H40BrN3O2/c1-21(2)36-32-28(24-9-11-26(31)12-10-24)25-13-17-34(18-14-25)30(5)15-19-33(20-16-30)29(35)27-22(3)7-6-8-23(27)4/h6-12,21,25H,13-20H2,1-5H3/p+1/fC30H41BrN3O2/h34H/q+1

InChI_3D 1S/C30H40BrN3O2/c1-21(2)36-32-28(24-9-11-26(31)12-10-24)25-13-17-34(18-14-25)30(5)15-19-33(20-16-30)29(35)27-22(3)7-6-8-23(27)4/h6-12,21,25H,13-20H2,1-5H3/p+1/b32-28+

AuxInfo 1/1/N:28,29,25,26,27,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,30,10,11,8,23,12,9,13,14,24,36,31,32,33,34,35/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s11;s24;;;s28s29;w13;s14s21s22;s19s20s24;d14;s30s31;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;s28;s28;s28;s29;s29;s29;s30;s33;/rC:-7.2355,1.1133,0;.9434,-2.4709,0;-.6864,-1.8759,0;-6.2494,.9464,0;-7.583,2.0565,0;.5987,-3.4151,0;-1.0311,-2.8201,0;.2991,-1.706,0;-5.955,2.6563,0;-5.6074,1.7131,0;-6.9445,2.8328,0;-.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;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;3.0813,-.203,0;3.4267,-2.1729,0;3.254,-1.1879,0;1.627,-.594,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;2.2691,-1.3606,0;-.7332,-4.5339,0;-7.5548,.7285,0;1.4358,-2.3838,0;-1.0069,-1.4921,0;-6.0766,.4772,0;-8.076,2.1399,0;.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;-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;3.5738,-.1166,0;2.5889,-.2893,0;2.995,.2895,0;2.9343,-2.2593,0;3.9192,-2.0866,0;3.5131,-2.6654,0;3.7465,-1.1016,0;.3221,2.3928,0;

Duplicates CHEMBL109008_p7;CHEMBL138975_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109008_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109008_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109008_p7.sdf

Formula	C₃₀H₄₁BrN₃O₂
MW	555.58
InChIKey	XEXZQYWUVMECQG-WGSSGDTRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	80
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	8.05
logP	6.6919
PSA	46.34
MR	161.218
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.63994
PM7_Total_Energy_ev	-5603.41702
PM7_Electronic_Energy_ev	-58604.21516
PM7_Dipole_Debye	7.25609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.448
PM7_LUMO_Energy_ev	-3.27
PM7_COSMO_Area_square_ang	522.36
PM7_COSMO_Volue_cubic_ang	669.81
PM7_Electron_Affinity_ev	3.27
PM7_Ionization_Energy_ev	11.448
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-7.359
PM7_Electronigativity_ev	7.359
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	6.622020176082172
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-isopropoxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)C(=NOC(C)C)c4ccc(cc4)Br)C
Canonical_SMILES	CC(O/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C)C
InChI	1/C30H40BrN3O2/c1-21(2)36-32-28(24-9-11-26(31)12-10-24)25-13-17-34(18-14-25)30(5)15-19-33(20-16-30)29(35)27-22(3)7-6-8-23(27)4/h6-12,21,25H,13-20H2,1-5H3/p+1/fC30H41BrN3O2/h34H/q+1
InChI_3D	1S/C30H40BrN3O2/c1-21(2)36-32-28(24-9-11-26(31)12-10-24)25-13-17-34(18-14-25)30(5)15-19-33(20-16-30)29(35)27-22(3)7-6-8-23(27)4/h6-12,21,25H,13-20H2,1-5H3/p+1/b32-28+
AuxInfo	1/1/N:28,29,25,26,27,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,30,10,11,8,23,12,9,13,14,24,36,31,32,33,34,35/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s11;s24;;;s28s29;w13;s14s21s22;s19s20s24;d14;s30s31;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;s28;s28;s28;s29;s29;s29;s30;s33;/rC:-7.2355,1.1133,0;.9434,-2.4709,0;-.6864,-1.8759,0;-6.2494,.9464,0;-7.583,2.0565,0;.5987,-3.4151,0;-1.0311,-2.8201,0;.2991,-1.706,0;-5.955,2.6563,0;-5.6074,1.7131,0;-6.9445,2.8328,0;-.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;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;3.0813,-.203,0;3.4267,-2.1729,0;3.254,-1.1879,0;1.627,-.594,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;2.2691,-1.3606,0;-.7332,-4.5339,0;-7.5548,.7285,0;1.4358,-2.3838,0;-1.0069,-1.4921,0;-6.0766,.4772,0;-8.076,2.1399,0;.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;-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;3.5738,-.1166,0;2.5889,-.2893,0;2.995,.2895,0;2.9343,-2.2593,0;3.9192,-2.0866,0;3.5131,-2.6654,0;3.7465,-1.1016,0;.3221,2.3928,0;
Duplicates	CHEMBL109008_p7;CHEMBL138975_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109008_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109008_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109008_p7.sdf