CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191758 (2534096)

Formula C₄₃H₄₀F₂N₇O₄

MW 756.83

InChIKey UJLOOJRRFPUPFB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 96

Number_Heavy_Atoms 56

Number_Rings 8

Number_Bonds 103

Rotat_Bonds 14

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 3

XLogP3 0

XLogP 7.33

logP 7.5335

PSA 98.34

MR 210.215

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.0049

PM7_Total_Energy_ev -9225.35106

PM7_Electronic_Energy_ev -96618.66934

PM7_Dipole_Debye 12.73252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.027

PM7_LUMO_Energy_ev -3.53

PM7_COSMO_Area_square_ang 748.68

PM7_COSMO_Volue_cubic_ang 887.08

PM7_Electron_Affinity_ev 3.53

PM7_Ionization_Energy_ev 11.027

PM7_Energy_Gap_ev 7.497

PM7_Global_Hardness_ev 3.7485

PM7_Global_Softness_ev 0.2667733760170735

PM7_Chemical_Potential_ev -7.2785

PM7_Electronigativity_ev 7.2785

PM7_Back_Donation_Energy_ev -0.937125

PM7_Electrophilicity_ev 7.066368180605576

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

SMILES c1ccc(cc1)COc2ccc(cc2F)n3cc(nn3)C[N+]4(Cc5cc(c(cc5CC4)OC)OC)Cc6cn(nn6)c7ccc(c(c7)F)OCc8ccccc8

Canonical_SMILES COc1cc2C[N+](CCc2cc1OC)(Cc1nnn(c1)c1ccc(c(c1)F)OCc1ccccc1)Cc1nnn(c1)c1ccc(c(c1)F)OCc1ccccc1

InChI 1/C43H40F2N7O4/c1-53-42-19-32-17-18-52(25-33(32)20-43(42)54-2,26-34-23-50(48-46-34)36-13-15-40(38(44)21-36)55-28-30-9-5-3-6-10-30)27-35-24-51(49-47-35)37-14-16-41(39(45)22-37)56-29-31-11-7-4-8-12-31/h3-16,19-24H,17-18,25-29H2,1-2H3/q+1

InChI_3D 1S/C43H40F2N7O4/c1-53-42-19-32-17-18-52(25-33(32)20-43(42)54-2,26-34-23-50(48-46-34)36-13-15-40(38(44)21-36)55-28-30-9-5-3-6-10-30)27-35-24-51(49-47-35)37-14-16-41(39(45)22-37)56-29-31-11-7-4-8-12-31/h3-16,19-24H,17-18,25-29H2,1-2H3/q+1

AuxInfo 1/0/N:38,39,1,2,3,4,5,6,7,8,9,10,11,12,13,14,35,37,15,16,17,18,19,20,36,42,43,40,41,23,24,21,22,33,34,25,26,31,32,27,28,29,30,55,56,44,45,46,47,48,49,50,51,52,53,54/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(21,22)(23,24)(26,27)(28,29)(30,31)(34,35)(36,37)(38,39)(40,41)(44,45)(46,47)(48,49)(50,51)(55,56)/CRV:52+1/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;d12;;;;;;;d15;d16s21;d7s8;d9s10;s11d17;s12d18;s13;s14;s15;s16d29;s17d27;s18d28;d19;d20;s21;s22;s35;;;s23;s24;s33;s34;s33;s34;d44;d45;s19s25s46;s20s26s47;s36s37s42s43;s29s38;s30s39;s27s40;s28s41;s31;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s35;s35;s36;s36;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;/rC:-.4865,10.0169,0;11.6698,6.4838,0;.2049,10.7394,0;-.2122,9.0552,0;12.5018,5.9289,0;10.7707,6.046,0;1.1807,10.4977,0;.7635,8.8136,0;12.4339,4.9259,0;10.7029,5.0431,0;3.2612,6.4089,0;8.7705,2.1644,0;2.9841,7.3698,0;9.6684,2.6048,0;.8707,-.4993,0;.8707,1.5185,0;4.9297,6.8849,0;9.5301,.6044,0;3.8867,4.413,0;6.9143,1.2005,0;1.7371,0,0;1.7414,1.0089,0;1.4649,9.5336,0;11.5341,4.478,0;4.2305,6.1628,0;8.6972,1.1671,0;3.6834,8.0919,0;10.5013,2.0421,0;;0,1.0089,0;4.6597,7.8531,0;10.4364,1.0391,0;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;2.4356,9.2932,0;11.4666,3.4802,0;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;3.4062,9.0527,0;11.3991,2.4825,0;5.3554,8.5715,0;11.2651,.4793,0;-.9719,10.1371,0;11.7036,6.9826,0;.0657,11.2196,0;-.5595,8.6955,0;12.9503,6.1497,0;10.356,6.3252,0;1.5264,10.8589,0;.9007,8.3328,0;12.8499,4.6485,0;10.2533,4.8242,0;2.9133,6.0497,0;8.3562,2.4443,0;2.4989,7.4907,0;9.7029,3.1036,0;.8712,-.9993,0;.8707,2.0185,0;5.4144,6.7619,0;9.4934,.1057,0;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;2.5558,9.7785,0;2.3154,8.8078,0;11.9655,3.4465,0;10.9678,3.514,0;4.5616,2.4687,0;3.6238,2.8161,0;5.1174,.197,0;5.296,1.1809,0;

Duplicates CHEMBL5191758

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191758.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191758.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191758.sdf

Formula	C₄₃H₄₀F₂N₇O₄
MW	756.83
InChIKey	UJLOOJRRFPUPFB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	96
Number_Heavy_Atoms	56
Number_Rings	8
Number_Bonds	103
Rotat_Bonds	14
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	3
XLogP3	0
XLogP	7.33
logP	7.5335
PSA	98.34
MR	210.215
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.0049
PM7_Total_Energy_ev	-9225.35106
PM7_Electronic_Energy_ev	-96618.66934
PM7_Dipole_Debye	12.73252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.027
PM7_LUMO_Energy_ev	-3.53
PM7_COSMO_Area_square_ang	748.68
PM7_COSMO_Volue_cubic_ang	887.08
PM7_Electron_Affinity_ev	3.53
PM7_Ionization_Energy_ev	11.027
PM7_Energy_Gap_ev	7.497
PM7_Global_Hardness_ev	3.7485
PM7_Global_Softness_ev	0.2667733760170735
PM7_Chemical_Potential_ev	-7.2785
PM7_Electronigativity_ev	7.2785
PM7_Back_Donation_Energy_ev	-0.937125
PM7_Electrophilicity_ev	7.066368180605576
OPENEYE_Name	2,2-bis[[1-(4-benzyloxy-3-fluoro-phenyl)triazol-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-ium
SMILES	c1ccc(cc1)COc2ccc(cc2F)n3cc(nn3)C[N+]4(Cc5cc(c(cc5CC4)OC)OC)Cc6cn(nn6)c7ccc(c(c7)F)OCc8ccccc8
Canonical_SMILES	COc1cc2C[N+](CCc2cc1OC)(Cc1nnn(c1)c1ccc(c(c1)F)OCc1ccccc1)Cc1nnn(c1)c1ccc(c(c1)F)OCc1ccccc1
InChI	1/C43H40F2N7O4/c1-53-42-19-32-17-18-52(25-33(32)20-43(42)54-2,26-34-23-50(48-46-34)36-13-15-40(38(44)21-36)55-28-30-9-5-3-6-10-30)27-35-24-51(49-47-35)37-14-16-41(39(45)22-37)56-29-31-11-7-4-8-12-31/h3-16,19-24H,17-18,25-29H2,1-2H3/q+1
InChI_3D	1S/C43H40F2N7O4/c1-53-42-19-32-17-18-52(25-33(32)20-43(42)54-2,26-34-23-50(48-46-34)36-13-15-40(38(44)21-36)55-28-30-9-5-3-6-10-30)27-35-24-51(49-47-35)37-14-16-41(39(45)22-37)56-29-31-11-7-4-8-12-31/h3-16,19-24H,17-18,25-29H2,1-2H3/q+1
AuxInfo	1/0/N:38,39,1,2,3,4,5,6,7,8,9,10,11,12,13,14,35,37,15,16,17,18,19,20,36,42,43,40,41,23,24,21,22,33,34,25,26,31,32,27,28,29,30,55,56,44,45,46,47,48,49,50,51,52,53,54/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(21,22)(23,24)(26,27)(28,29)(30,31)(34,35)(36,37)(38,39)(40,41)(44,45)(46,47)(48,49)(50,51)(55,56)/CRV:52+1/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;d12;;;;;;;d15;d16s21;d7s8;d9s10;s11d17;s12d18;s13;s14;s15;s16d29;s17d27;s18d28;d19;d20;s21;s22;s35;;;s23;s24;s33;s34;s33;s34;d44;d45;s19s25s46;s20s26s47;s36s37s42s43;s29s38;s30s39;s27s40;s28s41;s31;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s35;s35;s36;s36;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;/rC:-.4865,10.0169,0;11.6698,6.4838,0;.2049,10.7394,0;-.2122,9.0552,0;12.5018,5.9289,0;10.7707,6.046,0;1.1807,10.4977,0;.7635,8.8136,0;12.4339,4.9259,0;10.7029,5.0431,0;3.2612,6.4089,0;8.7705,2.1644,0;2.9841,7.3698,0;9.6684,2.6048,0;.8707,-.4993,0;.8707,1.5185,0;4.9297,6.8849,0;9.5301,.6044,0;3.8867,4.413,0;6.9143,1.2005,0;1.7371,0,0;1.7414,1.0089,0;1.4649,9.5336,0;11.5341,4.478,0;4.2305,6.1628,0;8.6972,1.1671,0;3.6834,8.0919,0;10.5013,2.0421,0;;0,1.0089,0;4.6597,7.8531,0;10.4364,1.0391,0;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;2.4356,9.2932,0;11.4666,3.4802,0;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;3.4062,9.0527,0;11.3991,2.4825,0;5.3554,8.5715,0;11.2651,.4793,0;-.9719,10.1371,0;11.7036,6.9826,0;.0657,11.2196,0;-.5595,8.6955,0;12.9503,6.1497,0;10.356,6.3252,0;1.5264,10.8589,0;.9007,8.3328,0;12.8499,4.6485,0;10.2533,4.8242,0;2.9133,6.0497,0;8.3562,2.4443,0;2.4989,7.4907,0;9.7029,3.1036,0;.8712,-.9993,0;.8707,2.0185,0;5.4144,6.7619,0;9.4934,.1057,0;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;2.5558,9.7785,0;2.3154,8.8078,0;11.9655,3.4465,0;10.9678,3.514,0;4.5616,2.4687,0;3.6238,2.8161,0;5.1174,.197,0;5.296,1.1809,0;
Duplicates	CHEMBL5191758
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191758.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191758.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191758.sdf