CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187476 (2529396)

Formula C₃₁H₂₈N₉O₂

MW 558.62

InChIKey PEYUPZHCNSMYJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 75

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 2

XLogP3 0

XLogP 3.5

logP 3.84066

PSA 127.46

MR 157.771

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 345.12764

PM7_Total_Energy_ev -6439.77509

PM7_Electronic_Energy_ev -62991.34167

PM7_Dipole_Debye 8.40003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.655

PM7_LUMO_Energy_ev -4.108

PM7_COSMO_Area_square_ang 563.68

PM7_COSMO_Volue_cubic_ang 666.79

PM7_Electron_Affinity_ev 4.108

PM7_Ionization_Energy_ev 11.655

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -7.8815

PM7_Electronigativity_ev 7.8815

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 8.230825791705314

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

SMILES C(#N)c1ccc(cc1)n2cc(nn2)C[N+]3(Cc4cc(c(cc4CC3)OC)OC)Cc5cn(nn5)c6ccc(cc6)C#N

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

InChI 1/C31H28N9O2/c1-41-30-13-24-11-12-40(19-25(24)14-31(30)42-2,20-26-17-38(36-34-26)28-7-3-22(15-32)4-8-28)21-27-18-39(37-35-27)29-9-5-23(16-33)6-10-29/h3-10,13-14,17-18H,11-12,19-21H2,1-2H3/q+1

InChI_3D 1S/C31H28N9O2/c1-41-30-13-24-11-12-40(19-25(24)14-31(30)42-2,20-26-17-38(36-34-26)28-7-3-22(15-32)4-8-28)21-27-18-39(37-35-27)29-9-5-23(16-33)6-10-29/h3-10,13-14,17-18H,11-12,19-21H2,1-2H3/q+1

AuxInfo 1/0/N:28,29,3,4,5,6,7,8,9,10,25,27,11,12,1,2,13,14,26,30,31,15,16,17,18,23,24,19,20,21,22,32,33,34,35,36,37,38,39,40,41,42/E:(3,4,5,6)(7,8,9,10)(15,16)(17,18)(20,21)(22,23)(26,27)(28,29)(32,33)(34,35)(36,37)(38,39)/CRV:40+1/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d3;s4;d5;s6;;;;;s1s3d4;s2s5d6;d11;d12s17;s7d8;s9d10;s11;s12d21;d13;d14;s17;s18;s25;;;s23;s24;t1;t2;s23;s24;d34;d35;s13s19s36;s14s20s37;s26s27s30s31;s21s28;s22s29;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/rC:3.4089,9.059,0;11.4057,2.481,0;4.6522,7.855,0;2.983,7.3816,0;10.437,1.0469,0;9.6798,2.6079,0;4.9265,6.888,0;3.2573,6.4145,0;9.5326,.6081,0;8.7753,2.1692,0;.8707,-.4993,0;.8707,1.5185,0;3.8867,4.413,0;6.9143,1.2005,0;3.6818,8.0969,0;10.506,2.0445,0;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;3.136,10.021,0;12.3054,2.9174,0;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;5,8.2142,0;2.4984,7.5046,0;10.8513,.767,0;9.7164,3.1065,0;5.4116,6.7671,0;2.9079,6.0569,0;9.4981,.1093,0;8.3623,2.4509,0;.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 CHEMBL5187476

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187476.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187476.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187476.sdf

Formula	C₃₁H₂₈N₉O₂
MW	558.62
InChIKey	PEYUPZHCNSMYJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	75
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	2
XLogP3	0
XLogP	3.5
logP	3.84066
PSA	127.46
MR	157.771
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	345.12764
PM7_Total_Energy_ev	-6439.77509
PM7_Electronic_Energy_ev	-62991.34167
PM7_Dipole_Debye	8.40003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.655
PM7_LUMO_Energy_ev	-4.108
PM7_COSMO_Area_square_ang	563.68
PM7_COSMO_Volue_cubic_ang	666.79
PM7_Electron_Affinity_ev	4.108
PM7_Ionization_Energy_ev	11.655
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-7.8815
PM7_Electronigativity_ev	7.8815
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	8.230825791705314
OPENEYE_Name	4-[4-[[2-[[1-(4-cyanophenyl)triazol-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-ium-2-yl]methyl]triazol-1-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)n2cc(nn2)C[N+]3(Cc4cc(c(cc4CC3)OC)OC)Cc5cn(nn5)c6ccc(cc6)C#N
Canonical_SMILES	COc1cc2C[N+](CCc2cc1OC)(Cc1nnn(c1)c1ccc(cc1)C#N)Cc1nnn(c1)c1ccc(cc1)C#N
InChI	1/C31H28N9O2/c1-41-30-13-24-11-12-40(19-25(24)14-31(30)42-2,20-26-17-38(36-34-26)28-7-3-22(15-32)4-8-28)21-27-18-39(37-35-27)29-9-5-23(16-33)6-10-29/h3-10,13-14,17-18H,11-12,19-21H2,1-2H3/q+1
InChI_3D	1S/C31H28N9O2/c1-41-30-13-24-11-12-40(19-25(24)14-31(30)42-2,20-26-17-38(36-34-26)28-7-3-22(15-32)4-8-28)21-27-18-39(37-35-27)29-9-5-23(16-33)6-10-29/h3-10,13-14,17-18H,11-12,19-21H2,1-2H3/q+1
AuxInfo	1/0/N:28,29,3,4,5,6,7,8,9,10,25,27,11,12,1,2,13,14,26,30,31,15,16,17,18,23,24,19,20,21,22,32,33,34,35,36,37,38,39,40,41,42/E:(3,4,5,6)(7,8,9,10)(15,16)(17,18)(20,21)(22,23)(26,27)(28,29)(32,33)(34,35)(36,37)(38,39)/CRV:40+1/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d3;s4;d5;s6;;;;;s1s3d4;s2s5d6;d11;d12s17;s7d8;s9d10;s11;s12d21;d13;d14;s17;s18;s25;;;s23;s24;t1;t2;s23;s24;d34;d35;s13s19s36;s14s20s37;s26s27s30s31;s21s28;s22s29;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/rC:3.4089,9.059,0;11.4057,2.481,0;4.6522,7.855,0;2.983,7.3816,0;10.437,1.0469,0;9.6798,2.6079,0;4.9265,6.888,0;3.2573,6.4145,0;9.5326,.6081,0;8.7753,2.1692,0;.8707,-.4993,0;.8707,1.5185,0;3.8867,4.413,0;6.9143,1.2005,0;3.6818,8.0969,0;10.506,2.0445,0;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;3.136,10.021,0;12.3054,2.9174,0;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;5,8.2142,0;2.4984,7.5046,0;10.8513,.767,0;9.7164,3.1065,0;5.4116,6.7671,0;2.9079,6.0569,0;9.4981,.1093,0;8.3623,2.4509,0;.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	CHEMBL5187476
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187476.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187476.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187476.sdf