CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106507_p7 (6867)

Formula C₂₉H₃₉BrN₃O₃

MW 557.55

InChIKey NJIVNGMVJMWZLI-UQKLBGIHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.34

logP 5.2758

PSA 66.57

MR 157.573

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.03016

PM7_Total_Energy_ev -5748.35478

PM7_Electronic_Energy_ev -58498.63932

PM7_Dipole_Debye 8.07589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.43

PM7_LUMO_Energy_ev -3.255

PM7_COSMO_Area_square_ang 518.32

PM7_COSMO_Volue_cubic_ang 659.33

PM7_Electron_Affinity_ev 3.255

PM7_Ionization_Energy_ev 11.43

PM7_Energy_Gap_ev 8.175

PM7_Global_Hardness_ev 4.0875

PM7_Global_Softness_ev 0.24464831804281345

PM7_Chemical_Potential_ev -7.3425

PM7_Electronigativity_ev 7.3425

PM7_Back_Donation_Energy_ev -1.021875

PM7_Electrophilicity_ev 6.59477752293578

OPENEYE_Name [4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-(2-hydroxyethoxy)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(=NOCCO)c4ccc(cc4)Br)C

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

InChI 1/C29H38BrN3O3/c1-21-5-4-6-22(2)26(21)28(35)32-17-13-29(3,14-18-32)33-15-11-24(12-16-33)27(31-36-20-19-34)23-7-9-25(30)10-8-23/h4-10,24,34H,11-20H2,1-3H3/p+1/fC29H39BrN3O3/h33H/q+1

InChI_3D 1S/C29H38BrN3O3/c1-21-5-4-6-22(2)26(21)28(35)32-17-13-29(3,14-18-32)33-15-11-24(12-16-33)27(31-36-20-19-34)23-7-9-25(30)10-8-23/h4-10,24,34H,11-20H2,1-3H3/p+1/b31-27+

AuxInfo 1/1/N:25,26,27,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,28,29,10,11,8,23,12,9,13,14,24,36,30,31,32,34,33,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s11;s24;;s28;w13;s14s21s22;s19s20s24;d14;s28;s29s30;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;s29;s29;s34;s32;/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;-.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;4.7206,-1.5902,0;3.7356,-1.7629,0;2.1086,-1.169,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;5.7055,-1.4175,0;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;4.8069,-2.0827,0;4.6342,-1.0978,0;3.6492,-1.2705,0;3.8219,-2.2554,0;6.0266,-1.8009,0;.3221,2.3928,0;

Duplicates CHEMBL106507_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106507_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106507_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106507_p7.sdf

Formula	C₂₉H₃₉BrN₃O₃
MW	557.55
InChIKey	NJIVNGMVJMWZLI-UQKLBGIHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.34
logP	5.2758
PSA	66.57
MR	157.573
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.03016
PM7_Total_Energy_ev	-5748.35478
PM7_Electronic_Energy_ev	-58498.63932
PM7_Dipole_Debye	8.07589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.43
PM7_LUMO_Energy_ev	-3.255
PM7_COSMO_Area_square_ang	518.32
PM7_COSMO_Volue_cubic_ang	659.33
PM7_Electron_Affinity_ev	3.255
PM7_Ionization_Energy_ev	11.43
PM7_Energy_Gap_ev	8.175
PM7_Global_Hardness_ev	4.0875
PM7_Global_Softness_ev	0.24464831804281345
PM7_Chemical_Potential_ev	-7.3425
PM7_Electronigativity_ev	7.3425
PM7_Back_Donation_Energy_ev	-1.021875
PM7_Electrophilicity_ev	6.59477752293578
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-(2-hydroxyethoxy)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(=NOCCO)c4ccc(cc4)Br)C
Canonical_SMILES	OCCO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
InChI	1/C29H38BrN3O3/c1-21-5-4-6-22(2)26(21)28(35)32-17-13-29(3,14-18-32)33-15-11-24(12-16-33)27(31-36-20-19-34)23-7-9-25(30)10-8-23/h4-10,24,34H,11-20H2,1-3H3/p+1/fC29H39BrN3O3/h33H/q+1
InChI_3D	1S/C29H38BrN3O3/c1-21-5-4-6-22(2)26(21)28(35)32-17-13-29(3,14-18-32)33-15-11-24(12-16-33)27(31-36-20-19-34)23-7-9-25(30)10-8-23/h4-10,24,34H,11-20H2,1-3H3/p+1/b31-27+
AuxInfo	1/1/N:25,26,27,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,28,29,10,11,8,23,12,9,13,14,24,36,30,31,32,34,33,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s11;s24;;s28;w13;s14s21s22;s19s20s24;d14;s28;s29s30;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;s29;s29;s34;s32;/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;-.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;4.7206,-1.5902,0;3.7356,-1.7629,0;2.1086,-1.169,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;5.7055,-1.4175,0;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;4.8069,-2.0827,0;4.6342,-1.0978,0;3.6492,-1.2705,0;3.8219,-2.2554,0;6.0266,-1.8009,0;.3221,2.3928,0;
Duplicates	CHEMBL106507_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106507_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106507_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106507_p7.sdf