CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187112 (2529006)

Formula C₂₉H₂₈Cl₂N₇O₂

MW 577.49

InChIKey HRBSVTHGKNEOSR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 73

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 5.2

logP 5.4041

PSA 79.88

MR 158.361

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 261.34549

PM7_Total_Energy_ev -6357.04704

PM7_Electronic_Energy_ev -61443.67949

PM7_Dipole_Debye 6.61538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.571

PM7_LUMO_Energy_ev -3.818

PM7_COSMO_Area_square_ang 552.93

PM7_COSMO_Volue_cubic_ang 654.45

PM7_Electron_Affinity_ev 3.818

PM7_Ionization_Energy_ev 11.571

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -7.6945

PM7_Electronigativity_ev 7.6945

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 7.636441409776861

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

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

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

InChI 1/C29H28Cl2N7O2/c1-39-28-13-20-11-12-38(17-21(20)14-29(28)40-2,18-24-15-36(34-32-24)26-7-3-22(30)4-8-26)19-25-16-37(35-33-25)27-9-5-23(31)6-10-27/h3-10,13-16H,11-12,17-19H2,1-2H3/q+1

InChI_3D 1S/C29H28Cl2N7O2/c1-39-28-13-20-11-12-38(17-21(20)14-29(28)40-2,18-24-15-36(34-32-24)26-7-3-22(30)4-8-26)19-25-16-37(35-33-25)27-9-5-23(31)6-10-27/h3-10,13-16H,11-12,17-19H2,1-2H3/q+1

AuxInfo 1/0/N:26,27,5,6,7,8,1,2,3,4,23,25,9,10,11,12,24,28,29,13,14,19,20,21,22,15,16,17,18,39,40,30,31,32,33,34,35,36,37,38/E:(3,4,5,6)(7,8,9,10)(15,16)(18,19)(22,23)(24,25)(26,27)(30,31)(32,33)(34,35)(36,37)/CRV:38+1/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;d9;d10s13;s1d2;s3d4;s9;s10d17;s5d6;s7d8;d11;d12;s13;s14;s23;;;s21;s22;s21;s22;d30;d31;s11s15s32;s12s16s33;s24s25s28s29;s17s26;s18s27;s19;s20;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;s29;s29;/rC:3.2601,6.4047,0;4.9293,6.8782,0;8.7662,2.1647,0;9.5234,.6037,0;2.9858,7.3717,0;4.6549,7.8452,0;9.6706,2.6034,0;10.4278,1.0424,0;.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;3.6818,8.0969,0;10.506,2.0445,0;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;3.4089,9.059,0;11.4057,2.481,0;2.9123,6.0455,0;5.4139,6.7551,0;8.3518,2.4446,0;9.4867,.105,0;2.5006,7.4927,0;5.0044,8.2029,0;9.705,3.1022,0;10.8409,.7607,0;.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 CHEMBL5187112

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187112.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187112.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187112.sdf

Formula	C₂₉H₂₈Cl₂N₇O₂
MW	577.49
InChIKey	HRBSVTHGKNEOSR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	73
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	5.2
logP	5.4041
PSA	79.88
MR	158.361
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	261.34549
PM7_Total_Energy_ev	-6357.04704
PM7_Electronic_Energy_ev	-61443.67949
PM7_Dipole_Debye	6.61538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.571
PM7_LUMO_Energy_ev	-3.818
PM7_COSMO_Area_square_ang	552.93
PM7_COSMO_Volue_cubic_ang	654.45
PM7_Electron_Affinity_ev	3.818
PM7_Ionization_Energy_ev	11.571
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-7.6945
PM7_Electronigativity_ev	7.6945
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	7.636441409776861
OPENEYE_Name	2,2-bis[[1-(4-chlorophenyl)triazol-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-ium
SMILES	c1cc(ccc1n2cc(nn2)C[N+]3(Cc4cc(c(cc4CC3)OC)OC)Cc5cn(nn5)c6ccc(cc6)Cl)Cl
Canonical_SMILES	COc1cc2C[N+](CCc2cc1OC)(Cc1nnn(c1)c1ccc(cc1)Cl)Cc1nnn(c1)c1ccc(cc1)Cl
InChI	1/C29H28Cl2N7O2/c1-39-28-13-20-11-12-38(17-21(20)14-29(28)40-2,18-24-15-36(34-32-24)26-7-3-22(30)4-8-26)19-25-16-37(35-33-25)27-9-5-23(31)6-10-27/h3-10,13-16H,11-12,17-19H2,1-2H3/q+1
InChI_3D	1S/C29H28Cl2N7O2/c1-39-28-13-20-11-12-38(17-21(20)14-29(28)40-2,18-24-15-36(34-32-24)26-7-3-22(30)4-8-26)19-25-16-37(35-33-25)27-9-5-23(31)6-10-27/h3-10,13-16H,11-12,17-19H2,1-2H3/q+1
AuxInfo	1/0/N:26,27,5,6,7,8,1,2,3,4,23,25,9,10,11,12,24,28,29,13,14,19,20,21,22,15,16,17,18,39,40,30,31,32,33,34,35,36,37,38/E:(3,4,5,6)(7,8,9,10)(15,16)(18,19)(22,23)(24,25)(26,27)(30,31)(32,33)(34,35)(36,37)/CRV:38+1/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;d9;d10s13;s1d2;s3d4;s9;s10d17;s5d6;s7d8;d11;d12;s13;s14;s23;;;s21;s22;s21;s22;d30;d31;s11s15s32;s12s16s33;s24s25s28s29;s17s26;s18s27;s19;s20;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;s29;s29;/rC:3.2601,6.4047,0;4.9293,6.8782,0;8.7662,2.1647,0;9.5234,.6037,0;2.9858,7.3717,0;4.6549,7.8452,0;9.6706,2.6034,0;10.4278,1.0424,0;.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;3.6818,8.0969,0;10.506,2.0445,0;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;3.4089,9.059,0;11.4057,2.481,0;2.9123,6.0455,0;5.4139,6.7551,0;8.3518,2.4446,0;9.4867,.105,0;2.5006,7.4927,0;5.0044,8.2029,0;9.705,3.1022,0;10.8409,.7607,0;.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	CHEMBL5187112
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187112.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187112.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187112.sdf