CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104767_p7 (4961)

Formula C₃₀H₃₃N₂O₃

MW 469.6

InChIKey RHDASUVOYLVRQO-UEWKICQUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.52

logP 5.462

PSA 56.47

MR 145.626

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.58944

PM7_Total_Energy_ev -5381.32211

PM7_Electronic_Energy_ev -52026.19397

PM7_Dipole_Debye 17.69689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.516

PM7_LUMO_Energy_ev -4.241

PM7_COSMO_Area_square_ang 487.25

PM7_COSMO_Volue_cubic_ang 599.47

PM7_Electron_Affinity_ev 4.241

PM7_Ionization_Energy_ev 10.516

PM7_Energy_Gap_ev 6.275

PM7_Global_Hardness_ev 3.1375

PM7_Global_Softness_ev 0.3187250996015936

PM7_Chemical_Potential_ev -7.3785

PM7_Electronigativity_ev 7.3785

PM7_Back_Donation_Energy_ev -0.784375

PM7_Electrophilicity_ev 8.676057729083665

OPENEYE_Name 2,2-dimethyl-5-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3~{H}-imidazo[2,1-a]isoquinolin-1-ium

SMILES c1ccc2c(c1)C=C(N3C2=[NH+]C(C3)(C)C)c4ccc(cc4)CCc5cc(c(c(c5)OC)OC)OC

Canonical_SMILES COc1cc(CCc2ccc(cc2)c2cc3ccccc3c3=[NH]C(Cn23)(C)C)cc(c1OC)OC

InChI 1/C30H32N2O3/c1-30(2)19-32-25(18-23-8-6-7-9-24(23)29(32)31-30)22-14-12-20(13-15-22)10-11-21-16-26(33-3)28(35-5)27(17-21)34-4/h6-9,12-18H,10-11,19H2,1-5H3/p+1/fC30H33N2O3/h31H/q+1

InChI_3D 1S/C30H33N2O3/c1-30(2)19-32-25(18-23-8-6-7-9-24(23)29(32)31-30)22-14-12-20(13-15-22)10-11-21-16-26(33-3)28(35-5)27(17-21)34-4/h6-9,12-18,31H,10-11,19H2,1-5H3

AuxInfo 1/1/N:24,25,26,27,28,1,2,3,4,29,30,7,8,5,6,9,10,19,22,14,15,11,12,13,20,16,17,18,21,23,31,32,33,34,35/E:(1,2)(3,4)(12,13)(14,15)(16,17)(26,27)(33,34)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;s5d6;d3;d4s12;s7d8;d9s10;s9;d10;d16s17;s12;s11d19;s13;;s22;s23;s23;;;;s14;s15s29;d21s23;s20s21s22;s16s26;s17s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;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;4.341,-.4975,0;1.7371,0,0;1.7358,1.0056,0;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;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;3.817,2.5999,0;3.4586,4.3128,0;5.4831,3.1353,0;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;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;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;2.6037,-.9989,0;4.6578,1.9261,0;4.5166,1.272,0;2.9692,4.2104,0;3.948,4.4152,0;3.3562,4.8022,0;5.3301,3.6113,0;5.6361,2.6592,0;5.9591,3.2882,0;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;2.4806,2.8702,0;

Duplicates CHEMBL104767_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104767_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104767_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104767_p7.sdf

Formula	C₃₀H₃₃N₂O₃
MW	469.6
InChIKey	RHDASUVOYLVRQO-UEWKICQUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.52
logP	5.462
PSA	56.47
MR	145.626
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.58944
PM7_Total_Energy_ev	-5381.32211
PM7_Electronic_Energy_ev	-52026.19397
PM7_Dipole_Debye	17.69689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.516
PM7_LUMO_Energy_ev	-4.241
PM7_COSMO_Area_square_ang	487.25
PM7_COSMO_Volue_cubic_ang	599.47
PM7_Electron_Affinity_ev	4.241
PM7_Ionization_Energy_ev	10.516
PM7_Energy_Gap_ev	6.275
PM7_Global_Hardness_ev	3.1375
PM7_Global_Softness_ev	0.3187250996015936
PM7_Chemical_Potential_ev	-7.3785
PM7_Electronigativity_ev	7.3785
PM7_Back_Donation_Energy_ev	-0.784375
PM7_Electrophilicity_ev	8.676057729083665
OPENEYE_Name	2,2-dimethyl-5-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3~{H}-imidazo[2,1-a]isoquinolin-1-ium
SMILES	c1ccc2c(c1)C=C(N3C2=[NH+]C(C3)(C)C)c4ccc(cc4)CCc5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1cc(CCc2ccc(cc2)c2cc3ccccc3c3=[NH]C(Cn23)(C)C)cc(c1OC)OC
InChI	1/C30H32N2O3/c1-30(2)19-32-25(18-23-8-6-7-9-24(23)29(32)31-30)22-14-12-20(13-15-22)10-11-21-16-26(33-3)28(35-5)27(17-21)34-4/h6-9,12-18H,10-11,19H2,1-5H3/p+1/fC30H33N2O3/h31H/q+1
InChI_3D	1S/C30H33N2O3/c1-30(2)19-32-25(18-23-8-6-7-9-24(23)29(32)31-30)22-14-12-20(13-15-22)10-11-21-16-26(33-3)28(35-5)27(17-21)34-4/h6-9,12-18,31H,10-11,19H2,1-5H3
AuxInfo	1/1/N:24,25,26,27,28,1,2,3,4,29,30,7,8,5,6,9,10,19,22,14,15,11,12,13,20,16,17,18,21,23,31,32,33,34,35/E:(1,2)(3,4)(12,13)(14,15)(16,17)(26,27)(33,34)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;s5d6;d3;d4s12;s7d8;d9s10;s9;d10;d16s17;s12;s11d19;s13;;s22;s23;s23;;;;s14;s15s29;d21s23;s20s21s22;s16s26;s17s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;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;4.341,-.4975,0;1.7371,0,0;1.7358,1.0056,0;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;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;3.817,2.5999,0;3.4586,4.3128,0;5.4831,3.1353,0;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;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;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;2.6037,-.9989,0;4.6578,1.9261,0;4.5166,1.272,0;2.9692,4.2104,0;3.948,4.4152,0;3.3562,4.8022,0;5.3301,3.6113,0;5.6361,2.6592,0;5.9591,3.2882,0;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;2.4806,2.8702,0;
Duplicates	CHEMBL104767_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104767_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104767_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104767_p7.sdf