CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198015 (2540920)

Formula C₄₃H₄₀F₂N₇O₄

MW 756.83

InChIKey XMDUKSYLSFFFLP-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 165.73608

PM7_Total_Energy_ev -9225.35763

PM7_Electronic_Energy_ev -97228.28762

PM7_Dipole_Debye 7.91499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.183

PM7_LUMO_Energy_ev -3.396

PM7_COSMO_Area_square_ang 748.8

PM7_COSMO_Volue_cubic_ang 879.17

PM7_Electron_Affinity_ev 3.396

PM7_Ionization_Energy_ev 11.183

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -7.2895

PM7_Electronigativity_ev 7.2895

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 6.823784544754077

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

SMILES c1ccc(cc1)COc2ccc(c(c2)F)n3cc(nn3)C[N+]4(Cc5cc(c(cc5CC4)OC)OC)Cc6cn(nn6)c7ccc(cc7F)OCc8ccccc8

Canonical_SMILES COc1cc2C[N+](CCc2cc1OC)(Cc1nnn(c1)c1ccc(cc1F)OCc1ccccc1)Cc1nnn(c1)c1ccc(cc1F)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)40-15-13-36(21-38(40)44)55-28-30-9-5-3-6-10-30)27-35-24-51(49-47-35)41-16-14-37(22-39(41)45)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)40-15-13-36(21-38(40)44)55-28-30-9-5-3-6-10-30)27-35-24-51(49-47-35)41-16-14-37(22-39(41)45)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:38,39,1,2,3,4,5,6,7,8,9,10,13,14,11,12,35,37,15,16,17,18,19,20,36,42,43,40,41,23,24,21,22,33,34,27,28,31,32,25,26,29,30,55,56,44,45,46,47,48,49,50,51,52,53,54/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;s11;s12;s13d17;s14d18;s15;s16d29;s17d25;s18d26;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:-.4609,10.0559,0;11.7127,6.4654,0;.2369,10.7723,0;-.1951,9.0919,0;12.5397,5.9031,0;10.8098,6.0355,0;1.2104,10.522,0;.7785,8.8416,0;12.463,4.9009,0;10.7331,5.0332,0;4.9329,6.8818,0;9.5277,.6007,0;4.66,7.8439,0;10.4274,1.0372,0;.8707,-.4993,0;.8707,1.5185,0;2.9894,7.3753,0;9.6747,2.6005,0;3.8867,4.413,0;6.9143,1.2005,0;1.7371,0,0;1.7414,1.0089,0;1.4862,9.5554,0;11.5594,4.4608,0;4.2305,6.1628,0;8.6972,1.1671,0;3.6919,8.0943,0;10.5052,2.0342,0;;0,1.0089,0;3.2551,6.4059,0;8.7665,2.1698,0;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;2.4547,9.3065,0;11.4831,3.4637,0;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;3.4232,9.0575,0;11.4068,2.4666,0;2.5563,5.6906,0;7.9403,2.7332,0;-.9452,10.1804,0;11.7508,6.9639,0;.1018,11.2537,0;-.5455,8.7353,0;12.9902,6.12,0;10.3975,6.3184,0;1.5593,10.8802,0;.9114,8.3596,0;12.8766,4.6198,0;10.2816,4.8183,0;5.4175,6.7588,0;9.491,.1021,0;5.0095,8.2016,0;10.8405,.7555,0;.8712,-.9993,0;.8707,2.0185,0;2.5053,7.5005,0;9.7136,3.099,0;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;2.5792,9.7907,0;2.3302,8.8222,0;11.9816,3.4256,0;10.9845,3.5019,0;4.5616,2.4687,0;3.6238,2.8161,0;5.1174,.197,0;5.296,1.1809,0;

Duplicates CHEMBL5198015

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198015.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198015.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198015.sdf

Formula	C₄₃H₄₀F₂N₇O₄
MW	756.83
InChIKey	XMDUKSYLSFFFLP-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	165.73608
PM7_Total_Energy_ev	-9225.35763
PM7_Electronic_Energy_ev	-97228.28762
PM7_Dipole_Debye	7.91499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.183
PM7_LUMO_Energy_ev	-3.396
PM7_COSMO_Area_square_ang	748.8
PM7_COSMO_Volue_cubic_ang	879.17
PM7_Electron_Affinity_ev	3.396
PM7_Ionization_Energy_ev	11.183
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-7.2895
PM7_Electronigativity_ev	7.2895
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	6.823784544754077
OPENEYE_Name	2,2-bis[[1-(4-benzyloxy-2-fluoro-phenyl)triazol-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-ium
SMILES	c1ccc(cc1)COc2ccc(c(c2)F)n3cc(nn3)C[N+]4(Cc5cc(c(cc5CC4)OC)OC)Cc6cn(nn6)c7ccc(cc7F)OCc8ccccc8
Canonical_SMILES	COc1cc2C[N+](CCc2cc1OC)(Cc1nnn(c1)c1ccc(cc1F)OCc1ccccc1)Cc1nnn(c1)c1ccc(cc1F)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)40-15-13-36(21-38(40)44)55-28-30-9-5-3-6-10-30)27-35-24-51(49-47-35)41-16-14-37(22-39(41)45)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)40-15-13-36(21-38(40)44)55-28-30-9-5-3-6-10-30)27-35-24-51(49-47-35)41-16-14-37(22-39(41)45)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:38,39,1,2,3,4,5,6,7,8,9,10,13,14,11,12,35,37,15,16,17,18,19,20,36,42,43,40,41,23,24,21,22,33,34,27,28,31,32,25,26,29,30,55,56,44,45,46,47,48,49,50,51,52,53,54/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;s11;s12;s13d17;s14d18;s15;s16d29;s17d25;s18d26;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:-.4609,10.0559,0;11.7127,6.4654,0;.2369,10.7723,0;-.1951,9.0919,0;12.5397,5.9031,0;10.8098,6.0355,0;1.2104,10.522,0;.7785,8.8416,0;12.463,4.9009,0;10.7331,5.0332,0;4.9329,6.8818,0;9.5277,.6007,0;4.66,7.8439,0;10.4274,1.0372,0;.8707,-.4993,0;.8707,1.5185,0;2.9894,7.3753,0;9.6747,2.6005,0;3.8867,4.413,0;6.9143,1.2005,0;1.7371,0,0;1.7414,1.0089,0;1.4862,9.5554,0;11.5594,4.4608,0;4.2305,6.1628,0;8.6972,1.1671,0;3.6919,8.0943,0;10.5052,2.0342,0;;0,1.0089,0;3.2551,6.4059,0;8.7665,2.1698,0;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;2.4547,9.3065,0;11.4831,3.4637,0;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;3.4232,9.0575,0;11.4068,2.4666,0;2.5563,5.6906,0;7.9403,2.7332,0;-.9452,10.1804,0;11.7508,6.9639,0;.1018,11.2537,0;-.5455,8.7353,0;12.9902,6.12,0;10.3975,6.3184,0;1.5593,10.8802,0;.9114,8.3596,0;12.8766,4.6198,0;10.2816,4.8183,0;5.4175,6.7588,0;9.491,.1021,0;5.0095,8.2016,0;10.8405,.7555,0;.8712,-.9993,0;.8707,2.0185,0;2.5053,7.5005,0;9.7136,3.099,0;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;2.5792,9.7907,0;2.3302,8.8222,0;11.9816,3.4256,0;10.9845,3.5019,0;4.5616,2.4687,0;3.6238,2.8161,0;5.1174,.197,0;5.296,1.1809,0;
Duplicates	CHEMBL5198015
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198015.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198015.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198015.sdf