CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108518 (9112)

Formula C₁₈H₂₀N₄O₄

MW 356.38

InChIKey LJEWNMLTAZMRSE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.1321

PSA 93.65

MR 97.1674

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.8018

PM7_Total_Energy_ev -4403.75721

PM7_Electronic_Energy_ev -35110.73147

PM7_Dipole_Debye 8.22148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 357.53

PM7_COSMO_Volue_cubic_ang 420.81

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 7.543

PM7_Global_Hardness_ev 3.7715

PM7_Global_Softness_ev 0.2651464934376243

PM7_Chemical_Potential_ev -4.5515

PM7_Electronigativity_ev 4.5515

PM7_Back_Donation_Energy_ev -0.942875

PM7_Electrophilicity_ev 2.7464075633037255

OPENEYE_Name 2-methoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]aniline

SMILES c1cc(c(cc1c2nncn2c3cc(c(c(c3)OC)OC)OC)N)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)n1cnnc1c1ccc(c(c1)N)OC

InChI 1/C18H20N4O4/c1-23-14-6-5-11(7-13(14)19)18-21-20-10-22(18)12-8-15(24-2)17(26-4)16(9-12)25-3/h5-10H,19H2,1-4H3

InChI_3D 1S/C18H20N4O4/c1-23-14-6-5-11(7-13(14)19)18-21-20-10-22(18)12-8-15(24-2)17(26-4)16(9-12)25-3/h5-10H,19H2,1-4H3

AuxInfo 1/0/N:15,16,17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,22,19,20,21,23,24,25,26/E:(2,3)(8,9)(15,16)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s3;s2d9;s4;d5;d11s12;s7;;;;;d6;d14s19;s6s8s14;s9;s10s15;s11s16;s12s17;s13s18;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s22;/rC:-3.7135,.8203,0;-4.6696,1.1305,0;-3.1781,2.4706,0;-2.5844,-.6995,0;-1.1821,-1.7212,0;;-2.9726,1.4919,0;-1.5903,-.8082,0;-4.1342,2.7808,0;-4.8848,2.1124,0;-3.1764,-1.512,0;-1.7741,-2.5336,0;-2.7742,-2.4331,0;-1.308,.9518,0;-6.5789,1.7515,0;-5.3188,-.4064,0;-.3711,-3.5494,0;-2.9575,-4.1555,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-4.4937,4.4935,0;-5.836,2.421,0;-4.916,-1.3216,0;-1.3658,-3.4465,0;-3.363,-3.2414,0;-3.6087,.3314,0;-5.0401,.7947,0;-2.8061,2.8048,0;-2.7866,-.2422,0;-.6849,-1.7734,0;.2934,-.4049,0;-6.2442,1.3801,0;-6.9136,2.123,0;-6.9503,1.4168,0;-5.7765,-.6078,0;-4.8612,-.2049,0;-5.5202,.0513,0;-.3197,-3.052,0;-.4226,-4.0467,0;.1262,-3.6008,0;-2.5004,-3.9527,0;-3.4145,-4.3582,0;-2.7547,-4.6125,0;-4.9688,4.6492,0;-4.1213,4.8271,0;

Duplicates CHEMBL108518

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108518.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108518.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108518.sdf

Formula	C₁₈H₂₀N₄O₄
MW	356.38
InChIKey	LJEWNMLTAZMRSE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.1321
PSA	93.65
MR	97.1674
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.8018
PM7_Total_Energy_ev	-4403.75721
PM7_Electronic_Energy_ev	-35110.73147
PM7_Dipole_Debye	8.22148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	357.53
PM7_COSMO_Volue_cubic_ang	420.81
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	7.543
PM7_Global_Hardness_ev	3.7715
PM7_Global_Softness_ev	0.2651464934376243
PM7_Chemical_Potential_ev	-4.5515
PM7_Electronigativity_ev	4.5515
PM7_Back_Donation_Energy_ev	-0.942875
PM7_Electrophilicity_ev	2.7464075633037255
OPENEYE_Name	2-methoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]aniline
SMILES	c1cc(c(cc1c2nncn2c3cc(c(c(c3)OC)OC)OC)N)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)n1cnnc1c1ccc(c(c1)N)OC
InChI	1/C18H20N4O4/c1-23-14-6-5-11(7-13(14)19)18-21-20-10-22(18)12-8-15(24-2)17(26-4)16(9-12)25-3/h5-10H,19H2,1-4H3
InChI_3D	1S/C18H20N4O4/c1-23-14-6-5-11(7-13(14)19)18-21-20-10-22(18)12-8-15(24-2)17(26-4)16(9-12)25-3/h5-10H,19H2,1-4H3
AuxInfo	1/0/N:15,16,17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,22,19,20,21,23,24,25,26/E:(2,3)(8,9)(15,16)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s3;s2d9;s4;d5;d11s12;s7;;;;;d6;d14s19;s6s8s14;s9;s10s15;s11s16;s12s17;s13s18;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s22;/rC:-3.7135,.8203,0;-4.6696,1.1305,0;-3.1781,2.4706,0;-2.5844,-.6995,0;-1.1821,-1.7212,0;;-2.9726,1.4919,0;-1.5903,-.8082,0;-4.1342,2.7808,0;-4.8848,2.1124,0;-3.1764,-1.512,0;-1.7741,-2.5336,0;-2.7742,-2.4331,0;-1.308,.9518,0;-6.5789,1.7515,0;-5.3188,-.4064,0;-.3711,-3.5494,0;-2.9575,-4.1555,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-4.4937,4.4935,0;-5.836,2.421,0;-4.916,-1.3216,0;-1.3658,-3.4465,0;-3.363,-3.2414,0;-3.6087,.3314,0;-5.0401,.7947,0;-2.8061,2.8048,0;-2.7866,-.2422,0;-.6849,-1.7734,0;.2934,-.4049,0;-6.2442,1.3801,0;-6.9136,2.123,0;-6.9503,1.4168,0;-5.7765,-.6078,0;-4.8612,-.2049,0;-5.5202,.0513,0;-.3197,-3.052,0;-.4226,-4.0467,0;.1262,-3.6008,0;-2.5004,-3.9527,0;-3.4145,-4.3582,0;-2.7547,-4.6125,0;-4.9688,4.6492,0;-4.1213,4.8271,0;
Duplicates	CHEMBL108518
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108518.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108518.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108518.sdf