CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106358 (6688)

Formula C₂₈H₂₇N₃O₃

MW 453.54

InChIKey ALKLHNWCXXLKRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.08

logP 5.6689

PSA 57.88

MR 134.631

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.89005

PM7_Total_Energy_ev -5245.64775

PM7_Electronic_Energy_ev -49190.10526

PM7_Dipole_Debye 8.75547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 443.17

PM7_COSMO_Volue_cubic_ang 561.37

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.8143075812274367

OPENEYE_Name 3-methyl-5-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline

SMILES c1ccc2c(c1)c3nnc(n3c(c2)c4ccc(cc4)CCc5cc(c(c(c5)OC)OC)OC)C

Canonical_SMILES COc1cc(CCc2ccc(cc2)c2cc3ccccc3c3n2c(C)nn3)cc(c1OC)OC

InChI 1/C28H27N3O3/c1-18-29-30-28-23-8-6-5-7-22(23)17-24(31(18)28)21-13-11-19(12-14-21)9-10-20-15-25(32-2)27(34-4)26(16-20)33-3/h5-8,11-17H,9-10H2,1-4H3

InChI_3D 1S/C28H27N3O3/c1-18-29-30-28-23-8-6-5-7-22(23)17-24(31(18)28)21-13-11-19(12-14-21)9-10-20-15-25(32-2)27(34-4)26(16-20)33-3/h5-8,11-17H,9-10H2,1-4H3

AuxInfo 1/0/N:23,24,25,26,2,1,4,3,27,28,7,8,5,6,9,10,21,20,14,15,12,13,11,22,16,17,18,19,30,29,31,32,33,34/E:(2,3)(11,12)(13,14)(15,16)(25,26)(32,33)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;s5d6;d4s11;s7d8;d9s10;s9;d10;d16s17;s11;;s13;s12d21;s20;;;;s14;s15s27;d19;d20s29;s19s20s22;s16s24;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;5.8551,-.3695,0;4.9881,-1.8723,0;6.7258,-.8718,0;5.8588,-2.3746,0;9.328,-4.3761,0;10.195,-2.8732,0;1.7358,1.0056,0;4.9906,-.8723,0;1.7371,0,0;6.732,-1.8769,0;9.3306,-3.376,0;10.1987,-4.8784,0;11.0657,-3.3755,0;11.072,-4.3807,0;2.6012,1.5124,0;4.224,1.6775,0;2.6038,-.4989,0;3.4748,.0022,0;5.2015,1.4664,0;9.3288,-6.3761,0;12.7978,-3.3699,0;11.9385,-5.8804,0;7.5982,-2.3766,0;8.4644,-2.8763,0;2.814,2.4976,0;3.817,2.5999,0;3.4726,1.0054,0;10.1961,-5.8784,0;11.9301,-2.8727,0;11.9382,-4.8804,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;5.8542,.1305,0;4.5548,-2.1218,0;7.158,-.6204,0;5.8575,-2.8746,0;8.8947,-4.6256,0;10.1941,-2.3732,0;2.6037,-.9989,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;9.0799,-5.9425,0;9.5776,-6.8098,0;8.8951,-6.625,0;12.5492,-3.8037,0;13.0463,-2.936,0;13.2316,-3.6184,0;11.4385,-5.8805,0;12.4385,-5.8802,0;11.9387,-6.3804,0;7.3484,-2.8097,0;7.8481,-1.9435,0;8.7143,-2.4432,0;8.2146,-3.3094,0;

Duplicates CHEMBL106358

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106358.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106358.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106358.sdf

Formula	C₂₈H₂₇N₃O₃
MW	453.54
InChIKey	ALKLHNWCXXLKRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.08
logP	5.6689
PSA	57.88
MR	134.631
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.89005
PM7_Total_Energy_ev	-5245.64775
PM7_Electronic_Energy_ev	-49190.10526
PM7_Dipole_Debye	8.75547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	443.17
PM7_COSMO_Volue_cubic_ang	561.37
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.8143075812274367
OPENEYE_Name	3-methyl-5-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
SMILES	c1ccc2c(c1)c3nnc(n3c(c2)c4ccc(cc4)CCc5cc(c(c(c5)OC)OC)OC)C
Canonical_SMILES	COc1cc(CCc2ccc(cc2)c2cc3ccccc3c3n2c(C)nn3)cc(c1OC)OC
InChI	1/C28H27N3O3/c1-18-29-30-28-23-8-6-5-7-22(23)17-24(31(18)28)21-13-11-19(12-14-21)9-10-20-15-25(32-2)27(34-4)26(16-20)33-3/h5-8,11-17H,9-10H2,1-4H3
InChI_3D	1S/C28H27N3O3/c1-18-29-30-28-23-8-6-5-7-22(23)17-24(31(18)28)21-13-11-19(12-14-21)9-10-20-15-25(32-2)27(34-4)26(16-20)33-3/h5-8,11-17H,9-10H2,1-4H3
AuxInfo	1/0/N:23,24,25,26,2,1,4,3,27,28,7,8,5,6,9,10,21,20,14,15,12,13,11,22,16,17,18,19,30,29,31,32,33,34/E:(2,3)(11,12)(13,14)(15,16)(25,26)(32,33)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;s5d6;d4s11;s7d8;d9s10;s9;d10;d16s17;s11;;s13;s12d21;s20;;;;s14;s15s27;d19;d20s29;s19s20s22;s16s24;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;5.8551,-.3695,0;4.9881,-1.8723,0;6.7258,-.8718,0;5.8588,-2.3746,0;9.328,-4.3761,0;10.195,-2.8732,0;1.7358,1.0056,0;4.9906,-.8723,0;1.7371,0,0;6.732,-1.8769,0;9.3306,-3.376,0;10.1987,-4.8784,0;11.0657,-3.3755,0;11.072,-4.3807,0;2.6012,1.5124,0;4.224,1.6775,0;2.6038,-.4989,0;3.4748,.0022,0;5.2015,1.4664,0;9.3288,-6.3761,0;12.7978,-3.3699,0;11.9385,-5.8804,0;7.5982,-2.3766,0;8.4644,-2.8763,0;2.814,2.4976,0;3.817,2.5999,0;3.4726,1.0054,0;10.1961,-5.8784,0;11.9301,-2.8727,0;11.9382,-4.8804,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;5.8542,.1305,0;4.5548,-2.1218,0;7.158,-.6204,0;5.8575,-2.8746,0;8.8947,-4.6256,0;10.1941,-2.3732,0;2.6037,-.9989,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;9.0799,-5.9425,0;9.5776,-6.8098,0;8.8951,-6.625,0;12.5492,-3.8037,0;13.0463,-2.936,0;13.2316,-3.6184,0;11.4385,-5.8805,0;12.4385,-5.8802,0;11.9387,-6.3804,0;7.3484,-2.8097,0;7.8481,-1.9435,0;8.7143,-2.4432,0;8.2146,-3.3094,0;
Duplicates	CHEMBL106358
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106358.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106358.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106358.sdf