CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106790_p7 (7201)

Formula C₃₀H₄₀BrN₄O₃

MW 584.58

InChIKey AKFKVWRGZGPBHW-DHQURLPPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.24

logP 5.4204

PSA 75.44

MR 164.22

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.1579

PM7_Total_Energy_ev -6071.39891

PM7_Electronic_Energy_ev -64077.65712

PM7_Dipole_Debye 4.77212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.439

PM7_LUMO_Energy_ev -3.002

PM7_COSMO_Area_square_ang 531.72

PM7_COSMO_Volue_cubic_ang 689.14

PM7_Electron_Affinity_ev 3.002

PM7_Ionization_Energy_ev 11.439

PM7_Energy_Gap_ev 8.437

PM7_Global_Hardness_ev 4.2185

PM7_Global_Softness_ev 0.23705108450871162

PM7_Chemical_Potential_ev -7.2205

PM7_Electronigativity_ev 7.2205

PM7_Back_Donation_Energy_ev -1.054625

PM7_Electrophilicity_ev 6.179402660898424

OPENEYE_Name 2-[(~{Z})-[(4-bromophenyl)-[1-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]piperidin-1-ium-4-yl]methylene]amino]oxy-~{N}-methyl-acetamide

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

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

InChI 1/C30H39BrN4O3/c1-21-6-5-7-22(2)27(21)29(37)34-18-14-30(3,15-19-34)35-16-12-24(13-17-35)28(33-38-20-26(36)32-4)23-8-10-25(31)11-9-23/h5-11,24H,12-20H2,1-4H3,(H,32,36)/p+1/fC30H40BrN4O3/h32,35H/q+1

InChI_3D 1S/C30H39BrN4O3/c1-21-6-5-7-22(2)27(21)29(37)34-18-14-30(3,15-19-34)35-16-12-24(13-17-35)28(33-38-20-26(36)32-4)23-8-10-25(31)11-9-23/h5-11,24H,12-20H2,1-4H3,(H,32,36)/p+1/b33-28+

AuxInfo 1/1/N:26,27,28,29,1,4,5,2,3,6,7,16,17,18,19,20,21,22,23,30,10,11,8,24,12,15,9,13,14,25,38,34,31,32,33,36,35,37/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;;s16;s17;s18;s19;s13s16s17;s18s19;s10;s11;s25;;s15;w13;s14s22s23;s20s21s25;s15s29;d14;d15;s30s31;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s34;s33;/rC:-7.2355,1.1133,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-6.2494,.9464,0;-7.583,2.0565,0;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;.0912,-4.1695,0;1.1236,-1.3417,0;-4.8314,3.998,0;4.7206,-1.5902,0;-.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;6.3476,-2.1842,0;3.7356,-1.7629,0;2.1086,-1.169,0;-3.1077,3.6959,0;0,2.0104,0;5.3626,-2.3569,0;-5.1744,4.9374,0;5.0635,-.6509,0;2.7506,-1.9356,0;-.2517,-5.1089,0;-7.5548,.7285,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-6.0766,.4772,0;-8.076,2.1399,0;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;6.4339,-2.6767,0;6.2612,-1.6917,0;6.8401,-2.0979,0;3.6492,-1.2705,0;3.8219,-2.2554,0;5.1911,-2.8266,0;.3221,2.3928,0;

Duplicates CHEMBL106790_p7;CHEMBL341928_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106790_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106790_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106790_p7.sdf

Formula	C₃₀H₄₀BrN₄O₃
MW	584.58
InChIKey	AKFKVWRGZGPBHW-DHQURLPPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.24
logP	5.4204
PSA	75.44
MR	164.22
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.1579
PM7_Total_Energy_ev	-6071.39891
PM7_Electronic_Energy_ev	-64077.65712
PM7_Dipole_Debye	4.77212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.439
PM7_LUMO_Energy_ev	-3.002
PM7_COSMO_Area_square_ang	531.72
PM7_COSMO_Volue_cubic_ang	689.14
PM7_Electron_Affinity_ev	3.002
PM7_Ionization_Energy_ev	11.439
PM7_Energy_Gap_ev	8.437
PM7_Global_Hardness_ev	4.2185
PM7_Global_Softness_ev	0.23705108450871162
PM7_Chemical_Potential_ev	-7.2205
PM7_Electronigativity_ev	7.2205
PM7_Back_Donation_Energy_ev	-1.054625
PM7_Electrophilicity_ev	6.179402660898424
OPENEYE_Name	2-[(~{Z})-[(4-bromophenyl)-[1-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]piperidin-1-ium-4-yl]methylene]amino]oxy-~{N}-methyl-acetamide
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)C(=NOCC(=O)NC)c4ccc(cc4)Br)C
Canonical_SMILES	CNC(=O)CO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
InChI	1/C30H39BrN4O3/c1-21-6-5-7-22(2)27(21)29(37)34-18-14-30(3,15-19-34)35-16-12-24(13-17-35)28(33-38-20-26(36)32-4)23-8-10-25(31)11-9-23/h5-11,24H,12-20H2,1-4H3,(H,32,36)/p+1/fC30H40BrN4O3/h32,35H/q+1
InChI_3D	1S/C30H39BrN4O3/c1-21-6-5-7-22(2)27(21)29(37)34-18-14-30(3,15-19-34)35-16-12-24(13-17-35)28(33-38-20-26(36)32-4)23-8-10-25(31)11-9-23/h5-11,24H,12-20H2,1-4H3,(H,32,36)/p+1/b33-28+
AuxInfo	1/1/N:26,27,28,29,1,4,5,2,3,6,7,16,17,18,19,20,21,22,23,30,10,11,8,24,12,15,9,13,14,25,38,34,31,32,33,36,35,37/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;;s16;s17;s18;s19;s13s16s17;s18s19;s10;s11;s25;;s15;w13;s14s22s23;s20s21s25;s15s29;d14;d15;s30s31;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s34;s33;/rC:-7.2355,1.1133,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-6.2494,.9464,0;-7.583,2.0565,0;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;.0912,-4.1695,0;1.1236,-1.3417,0;-4.8314,3.998,0;4.7206,-1.5902,0;-.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;6.3476,-2.1842,0;3.7356,-1.7629,0;2.1086,-1.169,0;-3.1077,3.6959,0;0,2.0104,0;5.3626,-2.3569,0;-5.1744,4.9374,0;5.0635,-.6509,0;2.7506,-1.9356,0;-.2517,-5.1089,0;-7.5548,.7285,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-6.0766,.4772,0;-8.076,2.1399,0;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;6.4339,-2.6767,0;6.2612,-1.6917,0;6.8401,-2.0979,0;3.6492,-1.2705,0;3.8219,-2.2554,0;5.1911,-2.8266,0;.3221,2.3928,0;
Duplicates	CHEMBL106790_p7;CHEMBL341928_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106790_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106790_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106790_p7.sdf