CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188092 (2530032)

Formula C₂₇H₂₄Cl₄N₉O₂

MW 648.36

InChIKey YADCAGPSCQUWFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.97

logP 5.5009

PSA 105.66

MR 163.971

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 286.90729

PM7_Total_Energy_ev -6962.49674

PM7_Electronic_Energy_ev -67626.02778

PM7_Dipole_Debye 10.73435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.645

PM7_LUMO_Energy_ev -4.166

PM7_COSMO_Area_square_ang 577.47

PM7_COSMO_Volue_cubic_ang 684.37

PM7_Electron_Affinity_ev 4.166

PM7_Ionization_Energy_ev 11.645

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -7.9055

PM7_Electronigativity_ev 7.9055

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 8.356321734189063

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

SMILES c1cc(nc(c1n2cc(nn2)C[N+]3(Cc4cc(c(cc4CC3)OC)OC)Cc5cn(nn5)c6ccc(nc6Cl)Cl)Cl)Cl

Canonical_SMILES COc1cc2C[N+](CCc2cc1OC)(Cc1nnn(c1)c1ccc(nc1Cl)Cl)Cc1nnn(c1)c1ccc(nc1Cl)Cl

InChI 1/C27H24Cl4N9O2/c1-41-22-9-16-7-8-40(13-17(16)10-23(22)42-2,14-18-11-38(36-34-18)20-3-5-24(28)32-26(20)30)15-19-12-39(37-35-19)21-4-6-25(29)33-27(21)31/h3-6,9-12H,7-8,13-15H2,1-2H3/q+1

InChI_3D 1S/C27H24Cl4N9O2/c1-41-22-9-16-7-8-40(13-17(16)10-23(22)42-2,14-18-11-38(36-34-18)20-3-5-24(28)32-26(20)30)15-19-12-39(37-35-19)21-4-6-25(29)33-27(21)31/h3-6,9-12H,7-8,13-15H2,1-2H3/q+1

AuxInfo 1/0/N:24,25,1,2,3,4,21,23,5,6,7,8,22,26,27,9,10,15,16,11,12,13,14,17,18,19,20,39,40,41,42,30,31,28,29,32,33,34,35,36,37,38/E:(3,4)(5,6)(11,12)(14,15)(18,19)(20,21)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)/CRV:40+1/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOClClClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;d6s9;s1;s2;s5;s6d13;d7;d8;s3;s4;d11;d12;s9;s10;s21;;;s15;s16;s15;s16;d17s19;d18s20;d28;d29;s7s11s32;s8s12s33;s22s23s26s27;s13s24;s14s25;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC: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;3.8867,4.413,0;6.9143,1.2005,0;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;3.6834,8.0919,0;10.5013,2.0421,0;4.9297,6.8849,0;9.5301,.6044,0;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;4.6597,7.8531,0;10.4364,1.0391,0;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;5.899,6.6388,0;9.4568,-.3929,0;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;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 CHEMBL5188092

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188092.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188092.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188092.sdf

Formula	C₂₇H₂₄Cl₄N₉O₂
MW	648.36
InChIKey	YADCAGPSCQUWFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.97
logP	5.5009
PSA	105.66
MR	163.971
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	286.90729
PM7_Total_Energy_ev	-6962.49674
PM7_Electronic_Energy_ev	-67626.02778
PM7_Dipole_Debye	10.73435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.645
PM7_LUMO_Energy_ev	-4.166
PM7_COSMO_Area_square_ang	577.47
PM7_COSMO_Volue_cubic_ang	684.37
PM7_Electron_Affinity_ev	4.166
PM7_Ionization_Energy_ev	11.645
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-7.9055
PM7_Electronigativity_ev	7.9055
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	8.356321734189063
OPENEYE_Name	2,2-bis[[1-(2,6-dichloro-3-pyridyl)triazol-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-ium
SMILES	c1cc(nc(c1n2cc(nn2)C[N+]3(Cc4cc(c(cc4CC3)OC)OC)Cc5cn(nn5)c6ccc(nc6Cl)Cl)Cl)Cl
Canonical_SMILES	COc1cc2C[N+](CCc2cc1OC)(Cc1nnn(c1)c1ccc(nc1Cl)Cl)Cc1nnn(c1)c1ccc(nc1Cl)Cl
InChI	1/C27H24Cl4N9O2/c1-41-22-9-16-7-8-40(13-17(16)10-23(22)42-2,14-18-11-38(36-34-18)20-3-5-24(28)32-26(20)30)15-19-12-39(37-35-19)21-4-6-25(29)33-27(21)31/h3-6,9-12H,7-8,13-15H2,1-2H3/q+1
InChI_3D	1S/C27H24Cl4N9O2/c1-41-22-9-16-7-8-40(13-17(16)10-23(22)42-2,14-18-11-38(36-34-18)20-3-5-24(28)32-26(20)30)15-19-12-39(37-35-19)21-4-6-25(29)33-27(21)31/h3-6,9-12H,7-8,13-15H2,1-2H3/q+1
AuxInfo	1/0/N:24,25,1,2,3,4,21,23,5,6,7,8,22,26,27,9,10,15,16,11,12,13,14,17,18,19,20,39,40,41,42,30,31,28,29,32,33,34,35,36,37,38/E:(3,4)(5,6)(11,12)(14,15)(18,19)(20,21)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)/CRV:40+1/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOClClClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;d6s9;s1;s2;s5;s6d13;d7;d8;s3;s4;d11;d12;s9;s10;s21;;;s15;s16;s15;s16;d17s19;d18s20;d28;d29;s7s11s32;s8s12s33;s22s23s26s27;s13s24;s14s25;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC: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;3.8867,4.413,0;6.9143,1.2005,0;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;3.6834,8.0919,0;10.5013,2.0421,0;4.9297,6.8849,0;9.5301,.6044,0;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;4.6597,7.8531,0;10.4364,1.0391,0;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;5.899,6.6388,0;9.4568,-.3929,0;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;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	CHEMBL5188092
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188092.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188092.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188092.sdf