CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106163_p0 (6471)

Formula C₂₉H₂₈N₂O₃

MW 452.55

InChIKey JECYCJDICVLYQC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.09

logP 6.2739

PSA 44.99

MR 136.836

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.83403

PM7_Total_Energy_ev -5196.31737

PM7_Electronic_Energy_ev -48874.78422

PM7_Dipole_Debye 3.71432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 450.22

PM7_COSMO_Volue_cubic_ang 571.98

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -4.6595

PM7_Electronigativity_ev 4.6595

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 2.648644656581676

OPENEYE_Name 2-methyl-5-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]imidazo[2,1-a]isoquinoline

SMILES c1ccc2c(c1)c3nc(cn3c(c2)c4ccc(cc4)CCc5cc(c(c(c5)OC)OC)OC)C

Canonical_SMILES COc1cc(CCc2ccc(cc2)c2cc3ccccc3c3n2cc(n3)C)cc(c1OC)OC

InChI 1/C29H28N2O3/c1-19-18-31-25(17-23-7-5-6-8-24(23)29(31)30-19)22-13-11-20(12-14-22)9-10-21-15-26(32-2)28(34-4)27(16-21)33-3/h5-8,11-18H,9-10H2,1-4H3

InChI_3D 1S/C29H28N2O3/c1-19-18-31-25(17-23-7-5-6-8-24(23)29(31)30-19)22-13-11-20(12-14-22)9-10-21-15-26(32-2)28(34-4)27(16-21)33-3/h5-8,11-18H,9-10H2,1-4H3

AuxInfo 1/0/N:24,25,26,27,2,1,4,3,28,29,7,8,5,6,9,10,22,11,20,15,16,13,14,12,23,17,18,19,21,30,31,32,33,34/E:(2,3)(11,12)(13,14)(15,16)(26,27)(32,33)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;;d3;s5d6;d4s12;s7d8;d9s10;s9;d10;d17s18;d11;s12;s14;s13d22;s20;;;;s15;s16s28;s20d21;s11s21s23;s17s25;s18s26;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;5.2054,.0053,0;4.3384,-1.4975,0;6.0761,-.497,0;5.2091,-1.9998,0;8.6784,-4.0013,0;9.5454,-2.4985,0;4.224,1.6775,0;1.7358,1.0056,0;4.341,-.4975,0;1.7371,0,0;6.0824,-1.5021,0;8.681,-3.0013,0;9.5491,-4.5036,0;10.4161,-3.0008,0;10.4224,-4.0059,0;3.817,2.5999,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;4.3198,3.4643,0;8.6791,-6.0013,0;12.1481,-2.9951,0;11.2889,-5.5056,0;6.9486,-2.0018,0;7.8148,-2.5016,0;2.814,2.4976,0;3.4726,1.0054,0;9.5465,-5.5036,0;11.2805,-2.4979,0;11.2885,-4.5056,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;5.2045,.5053,0;3.9051,-1.7471,0;6.5083,-.2456,0;5.2078,-2.4998,0;8.2451,-4.2508,0;9.5445,-1.9985,0;4.7127,1.5719,0;2.6037,-.9989,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;8.4303,-5.5677,0;8.928,-6.435,0;8.2455,-6.2502,0;11.8995,-3.4289,0;12.3967,-2.5612,0;12.582,-3.2437,0;10.7889,-5.5058,0;11.7889,-5.5054,0;11.289,-6.0056,0;6.6987,-2.4349,0;7.1984,-1.5687,0;8.0646,-2.0685,0;7.5649,-2.9347,0;

Duplicates CHEMBL106163_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106163_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106163_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106163_p0.sdf

Formula	C₂₉H₂₈N₂O₃
MW	452.55
InChIKey	JECYCJDICVLYQC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.09
logP	6.2739
PSA	44.99
MR	136.836
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.83403
PM7_Total_Energy_ev	-5196.31737
PM7_Electronic_Energy_ev	-48874.78422
PM7_Dipole_Debye	3.71432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	450.22
PM7_COSMO_Volue_cubic_ang	571.98
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-4.6595
PM7_Electronigativity_ev	4.6595
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	2.648644656581676
OPENEYE_Name	2-methyl-5-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]imidazo[2,1-a]isoquinoline
SMILES	c1ccc2c(c1)c3nc(cn3c(c2)c4ccc(cc4)CCc5cc(c(c(c5)OC)OC)OC)C
Canonical_SMILES	COc1cc(CCc2ccc(cc2)c2cc3ccccc3c3n2cc(n3)C)cc(c1OC)OC
InChI	1/C29H28N2O3/c1-19-18-31-25(17-23-7-5-6-8-24(23)29(31)30-19)22-13-11-20(12-14-22)9-10-21-15-26(32-2)28(34-4)27(16-21)33-3/h5-8,11-18H,9-10H2,1-4H3
InChI_3D	1S/C29H28N2O3/c1-19-18-31-25(17-23-7-5-6-8-24(23)29(31)30-19)22-13-11-20(12-14-22)9-10-21-15-26(32-2)28(34-4)27(16-21)33-3/h5-8,11-18H,9-10H2,1-4H3
AuxInfo	1/0/N:24,25,26,27,2,1,4,3,28,29,7,8,5,6,9,10,22,11,20,15,16,13,14,12,23,17,18,19,21,30,31,32,33,34/E:(2,3)(11,12)(13,14)(15,16)(26,27)(32,33)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;;d3;s5d6;d4s12;s7d8;d9s10;s9;d10;d17s18;d11;s12;s14;s13d22;s20;;;;s15;s16s28;s20d21;s11s21s23;s17s25;s18s26;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;5.2054,.0053,0;4.3384,-1.4975,0;6.0761,-.497,0;5.2091,-1.9998,0;8.6784,-4.0013,0;9.5454,-2.4985,0;4.224,1.6775,0;1.7358,1.0056,0;4.341,-.4975,0;1.7371,0,0;6.0824,-1.5021,0;8.681,-3.0013,0;9.5491,-4.5036,0;10.4161,-3.0008,0;10.4224,-4.0059,0;3.817,2.5999,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;4.3198,3.4643,0;8.6791,-6.0013,0;12.1481,-2.9951,0;11.2889,-5.5056,0;6.9486,-2.0018,0;7.8148,-2.5016,0;2.814,2.4976,0;3.4726,1.0054,0;9.5465,-5.5036,0;11.2805,-2.4979,0;11.2885,-4.5056,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;5.2045,.5053,0;3.9051,-1.7471,0;6.5083,-.2456,0;5.2078,-2.4998,0;8.2451,-4.2508,0;9.5445,-1.9985,0;4.7127,1.5719,0;2.6037,-.9989,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;8.4303,-5.5677,0;8.928,-6.435,0;8.2455,-6.2502,0;11.8995,-3.4289,0;12.3967,-2.5612,0;12.582,-3.2437,0;10.7889,-5.5058,0;11.7889,-5.5054,0;11.289,-6.0056,0;6.6987,-2.4349,0;7.1984,-1.5687,0;8.0646,-2.0685,0;7.5649,-2.9347,0;
Duplicates	CHEMBL106163_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106163_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106163_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106163_p0.sdf