CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194146 (2536720)

Formula C₃₇H₃₄N₇O₂

MW 608.72

InChIKey HAUUDPCQJVRCOS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 46

Number_Rings 8

Number_Bonds 87

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.07

logP 6.4037

PSA 79.88

MR 183.353

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 312.10556

PM7_Total_Energy_ev -6886.50916

PM7_Electronic_Energy_ev -71994.00325

PM7_Dipole_Debye 5.40653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.784

PM7_LUMO_Energy_ev -3.55

PM7_COSMO_Area_square_ang 605.87

PM7_COSMO_Volue_cubic_ang 725.91

PM7_Electron_Affinity_ev 3.55

PM7_Ionization_Energy_ev 10.784

PM7_Energy_Gap_ev 7.234

PM7_Global_Hardness_ev 3.617

PM7_Global_Softness_ev 0.2764722145424385

PM7_Chemical_Potential_ev -7.167

PM7_Electronigativity_ev 7.167

PM7_Back_Donation_Energy_ev -0.90425

PM7_Electrophilicity_ev 7.10062054188554

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

SMILES c1ccc2cc(ccc2c1)n3cc(nn3)C[N+]4(Cc5cc(c(cc5CC4)OC)OC)Cc6cn(nn6)c7ccc8ccccc8c7

Canonical_SMILES COc1cc2C[N+](CCc2cc1OC)(Cc1nnn(c1)c1ccc2c(c1)cccc2)Cc1nnn(c1)c1ccc2c(c1)cccc2

InChI 1/C37H34N7O2/c1-45-36-19-30-15-16-44(23-31(30)20-37(36)46-2,24-32-21-42(40-38-32)34-13-11-26-7-3-5-9-28(26)17-34)25-33-22-43(41-39-33)35-14-12-27-8-4-6-10-29(27)18-35/h3-14,17-22H,15-16,23-25H2,1-2H3/q+1

InChI_3D 1S/C37H34N7O2/c1-45-36-19-30-15-16-44(23-31(30)20-37(36)46-2,24-32-21-42(40-38-32)34-13-11-26-7-3-5-9-28(26)17-34)25-33-22-43(41-39-33)35-14-12-27-8-4-6-10-29(27)18-35/h3-14,17-22H,15-16,23-25H2,1-2H3/q+1

AuxInfo 1/0/N:34,35,1,2,3,4,5,6,7,8,9,10,11,12,31,33,13,14,15,16,17,18,32,36,37,19,20,21,22,23,24,29,30,25,26,27,28,38,39,40,41,42,43,44,45,46/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(21,22)(24,25)(26,27)(28,29)(32,33)(34,35)(38,39)(40,41)(42,43)/CRV:44+1/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;;;;;;;d5s9;d6s10;d7s13s19;d8s14s20;d15;d16s23;s11d13;s12d14;s15;s16d27;d17;d18;s23;s24;s31;;;s29;s30;s29;s30;d38;d39;s17s25s40;s18s26s41;s32s33s36s37;s27s34;s28s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;/rC:4.1041,9.7774,0;12.2343,1.9217,0;5.0791,9.531,0;12.1618,.9186,0;3.4089,9.0579,0;11.4046,2.4808,0;5.3589,8.5652,0;11.2595,.4748,0;2.9826,7.3751,0;9.6733,2.6072,0;3.2551,6.4079,0;8.7684,2.1702,0;4.9333,6.885,0;9.5308,.6009,0;.8707,-.4993,0;.8707,1.5185,0;3.8867,4.413,0;6.9143,1.2005,0;3.6786,8.0932,0;10.5018,2.047,0;4.654,7.8481,0;10.4305,1.0439,0;1.7371,0,0;1.7414,1.0089,0;4.2305,6.1628,0;8.6972,1.1671,0;;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;-.8638,-1.5013,0;-.8705,2.5063,0;4.0927,2.6424,0;5.2067,.6889,0;5.404,3.852,0;6.6263,-.3914,0;5.4457,4.8527,0;7.619,-.258,0;4.5033,5.2008,0;7.7974,.7306,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;3.9671,10.2583,0;12.684,2.1404,0;5.4266,9.8906,0;12.5764,.6392,0;2.9241,9.1805,0;11.4409,2.9795,0;5.8437,8.4427,0;11.2234,-.0239,0;2.4978,7.4976,0;9.7095,3.1059,0;2.9066,6.0494,0;8.3546,2.4509,0;5.4183,6.7638,0;9.4961,.1022,0;.8712,-.9993,0;.8707,2.0185,0;3.3871,4.4325,0;6.8463,1.6958,0;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;-.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 CHEMBL5194146

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194146.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194146.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194146.sdf

Formula	C₃₇H₃₄N₇O₂
MW	608.72
InChIKey	HAUUDPCQJVRCOS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	46
Number_Rings	8
Number_Bonds	87
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.07
logP	6.4037
PSA	79.88
MR	183.353
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	312.10556
PM7_Total_Energy_ev	-6886.50916
PM7_Electronic_Energy_ev	-71994.00325
PM7_Dipole_Debye	5.40653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.784
PM7_LUMO_Energy_ev	-3.55
PM7_COSMO_Area_square_ang	605.87
PM7_COSMO_Volue_cubic_ang	725.91
PM7_Electron_Affinity_ev	3.55
PM7_Ionization_Energy_ev	10.784
PM7_Energy_Gap_ev	7.234
PM7_Global_Hardness_ev	3.617
PM7_Global_Softness_ev	0.2764722145424385
PM7_Chemical_Potential_ev	-7.167
PM7_Electronigativity_ev	7.167
PM7_Back_Donation_Energy_ev	-0.90425
PM7_Electrophilicity_ev	7.10062054188554
OPENEYE_Name	6,7-dimethoxy-2,2-bis[[1-(2-naphthyl)triazol-4-yl]methyl]-3,4-dihydro-1~{H}-isoquinolin-2-ium
SMILES	c1ccc2cc(ccc2c1)n3cc(nn3)C[N+]4(Cc5cc(c(cc5CC4)OC)OC)Cc6cn(nn6)c7ccc8ccccc8c7
Canonical_SMILES	COc1cc2C[N+](CCc2cc1OC)(Cc1nnn(c1)c1ccc2c(c1)cccc2)Cc1nnn(c1)c1ccc2c(c1)cccc2
InChI	1/C37H34N7O2/c1-45-36-19-30-15-16-44(23-31(30)20-37(36)46-2,24-32-21-42(40-38-32)34-13-11-26-7-3-5-9-28(26)17-34)25-33-22-43(41-39-33)35-14-12-27-8-4-6-10-29(27)18-35/h3-14,17-22H,15-16,23-25H2,1-2H3/q+1
InChI_3D	1S/C37H34N7O2/c1-45-36-19-30-15-16-44(23-31(30)20-37(36)46-2,24-32-21-42(40-38-32)34-13-11-26-7-3-5-9-28(26)17-34)25-33-22-43(41-39-33)35-14-12-27-8-4-6-10-29(27)18-35/h3-14,17-22H,15-16,23-25H2,1-2H3/q+1
AuxInfo	1/0/N:34,35,1,2,3,4,5,6,7,8,9,10,11,12,31,33,13,14,15,16,17,18,32,36,37,19,20,21,22,23,24,29,30,25,26,27,28,38,39,40,41,42,43,44,45,46/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(21,22)(24,25)(26,27)(28,29)(32,33)(34,35)(38,39)(40,41)(42,43)/CRV:44+1/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;;;;;;;d5s9;d6s10;d7s13s19;d8s14s20;d15;d16s23;s11d13;s12d14;s15;s16d27;d17;d18;s23;s24;s31;;;s29;s30;s29;s30;d38;d39;s17s25s40;s18s26s41;s32s33s36s37;s27s34;s28s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;/rC:4.1041,9.7774,0;12.2343,1.9217,0;5.0791,9.531,0;12.1618,.9186,0;3.4089,9.0579,0;11.4046,2.4808,0;5.3589,8.5652,0;11.2595,.4748,0;2.9826,7.3751,0;9.6733,2.6072,0;3.2551,6.4079,0;8.7684,2.1702,0;4.9333,6.885,0;9.5308,.6009,0;.8707,-.4993,0;.8707,1.5185,0;3.8867,4.413,0;6.9143,1.2005,0;3.6786,8.0932,0;10.5018,2.047,0;4.654,7.8481,0;10.4305,1.0439,0;1.7371,0,0;1.7414,1.0089,0;4.2305,6.1628,0;8.6972,1.1671,0;;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;-.8638,-1.5013,0;-.8705,2.5063,0;4.0927,2.6424,0;5.2067,.6889,0;5.404,3.852,0;6.6263,-.3914,0;5.4457,4.8527,0;7.619,-.258,0;4.5033,5.2008,0;7.7974,.7306,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;3.9671,10.2583,0;12.684,2.1404,0;5.4266,9.8906,0;12.5764,.6392,0;2.9241,9.1805,0;11.4409,2.9795,0;5.8437,8.4427,0;11.2234,-.0239,0;2.4978,7.4976,0;9.7095,3.1059,0;2.9066,6.0494,0;8.3546,2.4509,0;5.4183,6.7638,0;9.4961,.1022,0;.8712,-.9993,0;.8707,2.0185,0;3.3871,4.4325,0;6.8463,1.6958,0;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;-.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	CHEMBL5194146
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194146.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194146.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194146.sdf