CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109501_t0 (10205)

Formula C₂₀H₂₆N₄O₂

MW 354.45

InChIKey DCLZTNVOIJVMEC-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 2.99118

PSA 88.72

MR 110.783

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.12483

PM7_Total_Energy_ev -4141.17772

PM7_Electronic_Energy_ev -34984.07644

PM7_Dipole_Debye 10.65504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 378.37

PM7_COSMO_Volue_cubic_ang 453.38

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -5.202

PM7_Electronigativity_ev 5.202

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 3.326875338087042

OPENEYE_Name [(5~{Z})-5-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)methylene]-1-methyl-4-oxo-imidazol-2-yl]cyanamide

SMILES C(#N)NC1=NC(=O)C(=Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)N1C

Canonical_SMILES CN1C(=NC(=O)/C/1=C/c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)NC#N

InChI 1/C20H26N4O2/c1-19(2,3)13-8-12(9-14(16(13)25)20(4,5)6)10-15-17(26)23-18(22-11-21)24(15)7/h8-10,25H,1-7H3,(H,22,23,26)/f/h22H

InChI_3D 1S/C20H26N4O2/c1-19(2,3)13-8-12(9-14(16(13)25)20(4,5)6)10-15-17(26)23-18(22-11-21)24(15)7/h8-10,25H,1-7H3,(H,22,23,26)/b15-10-

AuxInfo 1/1/N:12,13,14,15,16,17,18,2,3,11,1,4,5,6,8,7,9,10,19,20,21,24,22,23,26,25/E:(1,2,3,4,5,6)(8,9)(13,14)(19,20)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;s2;d3;d5s6;;s8;;s4w8;;;;;;;;s5s12s13s14;s6s15s16s17;t1;s9d10;s8s10s18;s1s10;d9;s7;s2;s3;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s24;s26;/rC:3.3133,-.3624,0;-1.4829,-1.3383,0;-2.6444,-.0493,0;-1.6941,-.3608,0;-2.2297,-2.0112,0;-3.3911,-.7222,0;-3.1876,-1.7066,0;;.3065,-.9519,0;1.6196,0,0;-.9512,.3087,0;-1.0411,-2.7774,0;-1.8073,-3.9661,0;-2.996,-3.1998,0;-4.6528,-1.3611,0;-4.0299,.5395,0;-5.2916,-.0993,0;.8057,1.5907,0;-2.0185,-2.9886,0;-4.3414,-.4108,0;4.0556,-1.0325,0;1.3079,-.9519,0;.8072,.5907,0;2.5711,.3078,0;-.2824,-1.7601,0;-4.4876,-2.878,0;-1.0071,-1.4919,0;-2.7478,.4398,0;-1.0553,.7977,0;-1.1466,-2.2887,0;-.9355,-3.2662,0;-.5523,-2.6718,0;-1.3186,-3.8605,0;-2.2961,-4.0716,0;-1.7017,-4.4548,0;-2.8904,-3.6885,0;-3.1015,-2.7111,0;-3.4847,-3.3054,0;-4.1777,-1.5168,0;-5.128,-1.2053,0;-4.8086,-1.8362,0;-3.5548,.3837,0;-4.5051,.6952,0;-3.8742,1.0146,0;-5.4474,-.5745,0;-5.1359,.3758,0;-5.7668,.0564,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;2.6757,.7967,0;-4.3835,-3.3671,0;

Duplicates CHEMBL109501_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109501_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109501_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109501_t0.sdf

Formula	C₂₀H₂₆N₄O₂
MW	354.45
InChIKey	DCLZTNVOIJVMEC-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	2.99118
PSA	88.72
MR	110.783
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.12483
PM7_Total_Energy_ev	-4141.17772
PM7_Electronic_Energy_ev	-34984.07644
PM7_Dipole_Debye	10.65504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	378.37
PM7_COSMO_Volue_cubic_ang	453.38
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-5.202
PM7_Electronigativity_ev	5.202
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	3.326875338087042
OPENEYE_Name	[(5~{Z})-5-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)methylene]-1-methyl-4-oxo-imidazol-2-yl]cyanamide
SMILES	C(#N)NC1=NC(=O)C(=Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)N1C
Canonical_SMILES	CN1C(=NC(=O)/C/1=C/c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)NC#N
InChI	1/C20H26N4O2/c1-19(2,3)13-8-12(9-14(16(13)25)20(4,5)6)10-15-17(26)23-18(22-11-21)24(15)7/h8-10,25H,1-7H3,(H,22,23,26)/f/h22H
InChI_3D	1S/C20H26N4O2/c1-19(2,3)13-8-12(9-14(16(13)25)20(4,5)6)10-15-17(26)23-18(22-11-21)24(15)7/h8-10,25H,1-7H3,(H,22,23,26)/b15-10-
AuxInfo	1/1/N:12,13,14,15,16,17,18,2,3,11,1,4,5,6,8,7,9,10,19,20,21,24,22,23,26,25/E:(1,2,3,4,5,6)(8,9)(13,14)(19,20)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;s2;d3;d5s6;;s8;;s4w8;;;;;;;;s5s12s13s14;s6s15s16s17;t1;s9d10;s8s10s18;s1s10;d9;s7;s2;s3;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s24;s26;/rC:3.3133,-.3624,0;-1.4829,-1.3383,0;-2.6444,-.0493,0;-1.6941,-.3608,0;-2.2297,-2.0112,0;-3.3911,-.7222,0;-3.1876,-1.7066,0;;.3065,-.9519,0;1.6196,0,0;-.9512,.3087,0;-1.0411,-2.7774,0;-1.8073,-3.9661,0;-2.996,-3.1998,0;-4.6528,-1.3611,0;-4.0299,.5395,0;-5.2916,-.0993,0;.8057,1.5907,0;-2.0185,-2.9886,0;-4.3414,-.4108,0;4.0556,-1.0325,0;1.3079,-.9519,0;.8072,.5907,0;2.5711,.3078,0;-.2824,-1.7601,0;-4.4876,-2.878,0;-1.0071,-1.4919,0;-2.7478,.4398,0;-1.0553,.7977,0;-1.1466,-2.2887,0;-.9355,-3.2662,0;-.5523,-2.6718,0;-1.3186,-3.8605,0;-2.2961,-4.0716,0;-1.7017,-4.4548,0;-2.8904,-3.6885,0;-3.1015,-2.7111,0;-3.4847,-3.3054,0;-4.1777,-1.5168,0;-5.128,-1.2053,0;-4.8086,-1.8362,0;-3.5548,.3837,0;-4.5051,.6952,0;-3.8742,1.0146,0;-5.4474,-.5745,0;-5.1359,.3758,0;-5.7668,.0564,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;2.6757,.7967,0;-4.3835,-3.3671,0;
Duplicates	CHEMBL109501_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109501_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109501_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109501_t0.sdf