CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191064 (2533340)

Formula C₂₆H₃₅NO₂

MW 393.57

InChIKey ZHEAMYZGYQBKIJ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 6.8068

PSA 42.09

MR 126.869

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.05957

PM7_Total_Energy_ev -4442.52798

PM7_Electronic_Energy_ev -43352.93972

PM7_Dipole_Debye 5.13404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.398

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 404.57

PM7_COSMO_Volue_cubic_ang 550.51

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 8.398

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -4.3615

PM7_Electronigativity_ev 4.3615

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 2.3563337359098226

OPENEYE_Name 5-methoxy-2-methyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-1~{H}-quinolin-4-one

SMILES c1cc2c(c(c1)OC)c(=O)c(c([nH]2)C)CC=C(C)CCC=C(C)CCC=C(C)C

Canonical_SMILES COc1cccc2c1c(=O)c(c([nH]2)C)C/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C26H35NO2/c1-18(2)10-7-11-19(3)12-8-13-20(4)16-17-22-21(5)27-23-14-9-15-24(29-6)25(23)26(22)28/h9-10,12,14-16H,7-8,11,13,17H2,1-6H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H35NO2/c1-18(2)10-7-11-19(3)12-8-13-20(4)16-17-22-21(5)27-23-14-9-15-24(29-6)25(23)26(22)28/h9-10,12,14-16H,7-8,11,13,17H2,1-6H3,(H,27,28)/b19-12+,20-16+

AuxInfo 1/1/N:18,19,20,17,16,21,23,24,1,11,26,12,25,2,3,10,22,14,15,13,9,8,5,6,4,7,27,28,29/E:(1,2)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s7;d8;;;;w10;d11;w12;s9;s13;s14;s14;s15;;s8s10;s11;s12;s13s24;s15s23;s5s9;d7;s6s21;s1;s2;s3;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:0,1.0089,0;.8707,1.5185,0;;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2069,-1.017,0;11.2493,-4.551,0;7.7909,-3.5315,0;5.2013,-2.017,0;12.1182,-4.0558,0;8.6597,-3.0364,0;4.3535,1.4968,0;4.3325,-2.5121,0;12.9814,-4.5607,0;12.1238,-3.0559,0;8.6653,-2.0364,0;.0063,-2.0002,0;4.3437,-.5122,0;10.3861,-4.0461,0;6.9277,-3.0267,0;6.0645,-2.5218,0;9.5229,-3.5413,0;2.6125,1.5125,0;2.5983,-1.5053,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;5.6413,-.7694,0;11.2465,-5.051,0;7.7881,-4.0315,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;4.58,-2.9465,0;4.0849,-2.0777,0;3.8981,-2.7597,0;12.7289,-4.9923,0;13.413,-4.8131,0;13.2338,-4.1291,0;12.6238,-3.0587,0;11.6238,-3.0531,0;12.1266,-2.5559,0;8.1654,-2.0336,0;9.1653,-2.0392,0;8.6682,-1.5364,0;-.2442,-1.5675,0;.2567,-2.433,0;-.4265,-2.2507,0;4.5961,-.0805,0;4.0913,-.9438,0;10.6386,-3.6145,0;10.1337,-4.4777,0;7.1801,-2.5951,0;6.6753,-3.4583,0;5.8121,-2.9534,0;6.3169,-2.0902,0;9.2705,-3.9729,0;9.7754,-3.1097,0;2.614,2.0125,0;

Duplicates CHEMBL5191064

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191064.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191064.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191064.sdf

Formula	C₂₆H₃₅NO₂
MW	393.57
InChIKey	ZHEAMYZGYQBKIJ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	6.8068
PSA	42.09
MR	126.869
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.05957
PM7_Total_Energy_ev	-4442.52798
PM7_Electronic_Energy_ev	-43352.93972
PM7_Dipole_Debye	5.13404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.398
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	404.57
PM7_COSMO_Volue_cubic_ang	550.51
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	8.398
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-4.3615
PM7_Electronigativity_ev	4.3615
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	2.3563337359098226
OPENEYE_Name	5-methoxy-2-methyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-1~{H}-quinolin-4-one
SMILES	c1cc2c(c(c1)OC)c(=O)c(c([nH]2)C)CC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	COc1cccc2c1c(=O)c(c([nH]2)C)C/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C26H35NO2/c1-18(2)10-7-11-19(3)12-8-13-20(4)16-17-22-21(5)27-23-14-9-15-24(29-6)25(23)26(22)28/h9-10,12,14-16H,7-8,11,13,17H2,1-6H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H35NO2/c1-18(2)10-7-11-19(3)12-8-13-20(4)16-17-22-21(5)27-23-14-9-15-24(29-6)25(23)26(22)28/h9-10,12,14-16H,7-8,11,13,17H2,1-6H3,(H,27,28)/b19-12+,20-16+
AuxInfo	1/1/N:18,19,20,17,16,21,23,24,1,11,26,12,25,2,3,10,22,14,15,13,9,8,5,6,4,7,27,28,29/E:(1,2)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s7;d8;;;;w10;d11;w12;s9;s13;s14;s14;s15;;s8s10;s11;s12;s13s24;s15s23;s5s9;d7;s6s21;s1;s2;s3;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:0,1.0089,0;.8707,1.5185,0;;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2069,-1.017,0;11.2493,-4.551,0;7.7909,-3.5315,0;5.2013,-2.017,0;12.1182,-4.0558,0;8.6597,-3.0364,0;4.3535,1.4968,0;4.3325,-2.5121,0;12.9814,-4.5607,0;12.1238,-3.0559,0;8.6653,-2.0364,0;.0063,-2.0002,0;4.3437,-.5122,0;10.3861,-4.0461,0;6.9277,-3.0267,0;6.0645,-2.5218,0;9.5229,-3.5413,0;2.6125,1.5125,0;2.5983,-1.5053,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;5.6413,-.7694,0;11.2465,-5.051,0;7.7881,-4.0315,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;4.58,-2.9465,0;4.0849,-2.0777,0;3.8981,-2.7597,0;12.7289,-4.9923,0;13.413,-4.8131,0;13.2338,-4.1291,0;12.6238,-3.0587,0;11.6238,-3.0531,0;12.1266,-2.5559,0;8.1654,-2.0336,0;9.1653,-2.0392,0;8.6682,-1.5364,0;-.2442,-1.5675,0;.2567,-2.433,0;-.4265,-2.2507,0;4.5961,-.0805,0;4.0913,-.9438,0;10.6386,-3.6145,0;10.1337,-4.4777,0;7.1801,-2.5951,0;6.6753,-3.4583,0;5.8121,-2.9534,0;6.3169,-2.0902,0;9.2705,-3.9729,0;9.7754,-3.1097,0;2.614,2.0125,0;
Duplicates	CHEMBL5191064
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191064.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191064.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191064.sdf