CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199650 (2542637)

Formula C₃₁H₃₄N₇O₄

MW 568.65

InChIKey YZNLPMQMMOZTNF-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.68

logP 4.1145

PSA 98.34

MR 161.325

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.42398

PM7_Total_Energy_ev -6740.08334

PM7_Electronic_Energy_ev -66747.30253

PM7_Dipole_Debye 6.56308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.099

PM7_LUMO_Energy_ev -3.413

PM7_COSMO_Area_square_ang 573.16

PM7_COSMO_Volue_cubic_ang 671.49

PM7_Electron_Affinity_ev 3.413

PM7_Ionization_Energy_ev 11.099

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -7.256

PM7_Electronigativity_ev 7.256

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 6.850056726515743

OPENEYE_Name 6,7-dimethoxy-2,2-bis[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3,4-dihydro-1~{H}-isoquinolin-2-ium

SMILES c1cc(ccc1n2cc(nn2)C[N+]3(Cc4cc(c(cc4CC3)OC)OC)Cc5cn(nn5)c6ccc(cc6)OC)OC

Canonical_SMILES COc1cc2C[N+](CCc2cc1OC)(Cc1nnn(c1)c1ccc(cc1)OC)Cc1nnn(c1)c1ccc(cc1)OC

InChI 1/C31H34N7O4/c1-39-28-9-5-26(6-10-28)36-17-24(32-34-36)20-38(14-13-22-15-30(41-3)31(42-4)16-23(22)19-38)21-25-18-37(35-33-25)27-7-11-29(40-2)12-8-27/h5-12,15-18H,13-14,19-21H2,1-4H3/q+1

InChI_3D 1S/C31H34N7O4/c1-39-28-9-5-26(6-10-28)36-17-24(32-34-36)20-38(14-13-22-15-30(41-3)31(42-4)16-23(22)19-38)21-25-18-37(35-33-25)27-7-11-29(40-2)12-8-27/h5-12,15-18H,13-14,19-21H2,1-4H3/q+1

AuxInfo 1/0/N:26,27,28,29,1,2,3,4,5,6,7,8,23,25,9,10,11,12,24,30,31,13,14,21,22,15,16,17,18,19,20,32,33,34,35,36,37,38,39,40,41,42/E:(1,2)(5,6,7,8)(9,10,11,12)(17,18)(20,21)(24,25)(26,27)(28,29)(32,33)(34,35)(36,37)(39,40)/CRV:38+1/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;d9;d10s13;s1d2;s3d4;s5d6;s7d8;s9;s10d19;d11;d12;s13;s14;s23;;;;;s21;s22;s21;s22;d32;d33;s11s15s34;s12s16s35;s24s25s30s31;s17s26;s18s27;s19s28;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/rC:7.1753,4.9544,0;6.2174,6.401,0;8.0207,-1.9434,0;9.2781,-.748,0;8.0134,5.5094,0;7.0556,6.956,0;8.7133,-2.6719,0;9.9707,-1.4765,0;.8707,-.4993,0;.8707,1.5185,0;5.4024,3.8516,0;6.6257,-.3899,0;1.7371,0,0;1.7414,1.0089,0;6.2816,5.403,0;8.3066,-.9851,0;7.9578,6.513,0;9.6918,-2.4422,0;;0,1.0089,0;4.44,3.5802,0;6.1906,.5104,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;9.6866,6.619,0;10.0977,-4.126,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.0927,2.6424,0;5.2067,.6889,0;3.8858,4.4143,0;6.9154,1.2015,0;4.5061,5.2008,0;7.7979,.7279,0;5.4478,4.8509,0;7.6176,-.2604,0;3.4848,1.0014,0;8.7916,7.0651,0;10.3808,-3.1669,0;-.8653,-.5013,0;-.8675,1.5063,0;7.2052,4.4553,0;5.7696,6.6234,0;7.5344,-2.0599,0;9.419,-.2682,0;8.4603,5.285,0;7.0235,7.4549,0;8.5703,-3.151,0;10.4565,-1.3579,0;.8712,-.9993,0;.8707,2.0185,0;5.7942,3.5408,0;6.388,-.8298,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;9.4636,6.1715,0;9.9096,7.0666,0;10.1341,6.396,0;9.6182,-3.9844,0;10.5772,-4.2675,0;9.9561,-4.6055,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;4.5616,2.4687,0;3.6238,2.8161,0;5.1174,.197,0;5.296,1.1809,0;

Duplicates CHEMBL5199650

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199650.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199650.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199650.sdf

Formula	C₃₁H₃₄N₇O₄
MW	568.65
InChIKey	YZNLPMQMMOZTNF-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.68
logP	4.1145
PSA	98.34
MR	161.325
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.42398
PM7_Total_Energy_ev	-6740.08334
PM7_Electronic_Energy_ev	-66747.30253
PM7_Dipole_Debye	6.56308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.099
PM7_LUMO_Energy_ev	-3.413
PM7_COSMO_Area_square_ang	573.16
PM7_COSMO_Volue_cubic_ang	671.49
PM7_Electron_Affinity_ev	3.413
PM7_Ionization_Energy_ev	11.099
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-7.256
PM7_Electronigativity_ev	7.256
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	6.850056726515743
OPENEYE_Name	6,7-dimethoxy-2,2-bis[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3,4-dihydro-1~{H}-isoquinolin-2-ium
SMILES	c1cc(ccc1n2cc(nn2)C[N+]3(Cc4cc(c(cc4CC3)OC)OC)Cc5cn(nn5)c6ccc(cc6)OC)OC
Canonical_SMILES	COc1cc2C[N+](CCc2cc1OC)(Cc1nnn(c1)c1ccc(cc1)OC)Cc1nnn(c1)c1ccc(cc1)OC
InChI	1/C31H34N7O4/c1-39-28-9-5-26(6-10-28)36-17-24(32-34-36)20-38(14-13-22-15-30(41-3)31(42-4)16-23(22)19-38)21-25-18-37(35-33-25)27-7-11-29(40-2)12-8-27/h5-12,15-18H,13-14,19-21H2,1-4H3/q+1
InChI_3D	1S/C31H34N7O4/c1-39-28-9-5-26(6-10-28)36-17-24(32-34-36)20-38(14-13-22-15-30(41-3)31(42-4)16-23(22)19-38)21-25-18-37(35-33-25)27-7-11-29(40-2)12-8-27/h5-12,15-18H,13-14,19-21H2,1-4H3/q+1
AuxInfo	1/0/N:26,27,28,29,1,2,3,4,5,6,7,8,23,25,9,10,11,12,24,30,31,13,14,21,22,15,16,17,18,19,20,32,33,34,35,36,37,38,39,40,41,42/E:(1,2)(5,6,7,8)(9,10,11,12)(17,18)(20,21)(24,25)(26,27)(28,29)(32,33)(34,35)(36,37)(39,40)/CRV:38+1/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;d9;d10s13;s1d2;s3d4;s5d6;s7d8;s9;s10d19;d11;d12;s13;s14;s23;;;;;s21;s22;s21;s22;d32;d33;s11s15s34;s12s16s35;s24s25s30s31;s17s26;s18s27;s19s28;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/rC:7.1753,4.9544,0;6.2174,6.401,0;8.0207,-1.9434,0;9.2781,-.748,0;8.0134,5.5094,0;7.0556,6.956,0;8.7133,-2.6719,0;9.9707,-1.4765,0;.8707,-.4993,0;.8707,1.5185,0;5.4024,3.8516,0;6.6257,-.3899,0;1.7371,0,0;1.7414,1.0089,0;6.2816,5.403,0;8.3066,-.9851,0;7.9578,6.513,0;9.6918,-2.4422,0;;0,1.0089,0;4.44,3.5802,0;6.1906,.5104,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;9.6866,6.619,0;10.0977,-4.126,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.0927,2.6424,0;5.2067,.6889,0;3.8858,4.4143,0;6.9154,1.2015,0;4.5061,5.2008,0;7.7979,.7279,0;5.4478,4.8509,0;7.6176,-.2604,0;3.4848,1.0014,0;8.7916,7.0651,0;10.3808,-3.1669,0;-.8653,-.5013,0;-.8675,1.5063,0;7.2052,4.4553,0;5.7696,6.6234,0;7.5344,-2.0599,0;9.419,-.2682,0;8.4603,5.285,0;7.0235,7.4549,0;8.5703,-3.151,0;10.4565,-1.3579,0;.8712,-.9993,0;.8707,2.0185,0;5.7942,3.5408,0;6.388,-.8298,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;9.4636,6.1715,0;9.9096,7.0666,0;10.1341,6.396,0;9.6182,-3.9844,0;10.5772,-4.2675,0;9.9561,-4.6055,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;4.5616,2.4687,0;3.6238,2.8161,0;5.1174,.197,0;5.296,1.1809,0;
Duplicates	CHEMBL5199650
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199650.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199650.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199650.sdf