CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109539 (10252)

Formula C₂₁H₂₇NO₂

MW 325.45

InChIKey DWQUMLRPAPSXIM-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.903

PSA 40.54

MR 105.421

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.06846

PM7_Total_Energy_ev -3720.66323

PM7_Electronic_Energy_ev -28371.04489

PM7_Dipole_Debye 7.14041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.862

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 386.64

PM7_COSMO_Volue_cubic_ang 428.22

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 7.862

PM7_Energy_Gap_ev 7.107

PM7_Global_Hardness_ev 3.5535

PM7_Global_Softness_ev 0.28141269171239625

PM7_Chemical_Potential_ev -4.3085

PM7_Electronigativity_ev 4.3085

PM7_Back_Donation_Energy_ev -0.888375

PM7_Electrophilicity_ev 2.6119561347966793

OPENEYE_Name (2~{E},4~{E},6~{E})-7-(1-isopropyl-3,4-dihydro-2~{H}-quinolin-6-yl)-3-methyl-octa-2,4,6-trienoic acid

SMILES c1cc2c(cc1C(=CC=CC(=CC(=O)O)C)C)CCCN2C(C)C

Canonical_SMILES OC(=O)/C=C(C=CC=C(c1ccc2c(c1)CCCN2C(C)C)/C)/C

InChI 1/C21H27NO2/c1-15(2)22-12-6-9-19-14-18(10-11-20(19)22)17(4)8-5-7-16(3)13-21(23)24/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H27NO2/c1-15(2)22-12-6-9-19-14-18(10-11-20(19)22)17(4)8-5-7-16(3)13-21(23)24/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,23,24)/b7-5+,16-13+,17-8+

AuxInfo 1/1/N:19,20,18,17,7,15,8,9,14,1,2,16,10,3,21,12,11,4,5,6,13,22,23,24/E:(1,2)(23,24)/F:19,20,18,17,7,15,8,9,14,1,2,16,10,3,21,12,11,4,5,6,13,22,24,23/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;w7;s7;;s4w9;s8w10;s10;s5;s14;s15;s11;s12;;;s19s20;s6s16s21;d13;s13;s1;s2;s3;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s24;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;;1.7371,0,0;1.7414,1.0089,0;-1.7291,-2.0025,0;-1.7276,-3.0025,0;-.8638,-1.5013,0;-3.4597,-3.0051,0;-.8653,-.5013,0;-2.5929,-3.5038,0;-4.325,-3.5063,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.732,-.0025,0;-2.5915,-4.5038,0;2.6205,4.2625,0;1.6176,3.2654,0;2.6176,3.2625,0;2.6125,1.5125,0;-4.3235,-4.5063,0;-5.1917,-3.0076,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;-2.1625,-1.7532,0;-1.2943,-3.2519,0;-.4304,-1.7506,0;-3.4604,-2.5051,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;-3.0915,-4.5045,0;-2.0915,-4.5031,0;-2.5907,-5.0038,0;2.1205,4.2639,0;3.1205,4.261,0;2.622,4.7625,0;1.6161,2.7654,0;1.1176,3.2669,0;1.6191,3.7654,0;3.1176,3.261,0;-5.6244,-3.2583,0;

Duplicates CHEMBL109539

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109539.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109539.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109539.sdf

Formula	C₂₁H₂₇NO₂
MW	325.45
InChIKey	DWQUMLRPAPSXIM-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.903
PSA	40.54
MR	105.421
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.06846
PM7_Total_Energy_ev	-3720.66323
PM7_Electronic_Energy_ev	-28371.04489
PM7_Dipole_Debye	7.14041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.862
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	386.64
PM7_COSMO_Volue_cubic_ang	428.22
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	7.862
PM7_Energy_Gap_ev	7.107
PM7_Global_Hardness_ev	3.5535
PM7_Global_Softness_ev	0.28141269171239625
PM7_Chemical_Potential_ev	-4.3085
PM7_Electronigativity_ev	4.3085
PM7_Back_Donation_Energy_ev	-0.888375
PM7_Electrophilicity_ev	2.6119561347966793
OPENEYE_Name	(2~{E},4~{E},6~{E})-7-(1-isopropyl-3,4-dihydro-2~{H}-quinolin-6-yl)-3-methyl-octa-2,4,6-trienoic acid
SMILES	c1cc2c(cc1C(=CC=CC(=CC(=O)O)C)C)CCCN2C(C)C
Canonical_SMILES	OC(=O)/C=C(C=CC=C(c1ccc2c(c1)CCCN2C(C)C)/C)/C
InChI	1/C21H27NO2/c1-15(2)22-12-6-9-19-14-18(10-11-20(19)22)17(4)8-5-7-16(3)13-21(23)24/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H27NO2/c1-15(2)22-12-6-9-19-14-18(10-11-20(19)22)17(4)8-5-7-16(3)13-21(23)24/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,23,24)/b7-5+,16-13+,17-8+
AuxInfo	1/1/N:19,20,18,17,7,15,8,9,14,1,2,16,10,3,21,12,11,4,5,6,13,22,23,24/E:(1,2)(23,24)/F:19,20,18,17,7,15,8,9,14,1,2,16,10,3,21,12,11,4,5,6,13,22,24,23/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;w7;s7;;s4w9;s8w10;s10;s5;s14;s15;s11;s12;;;s19s20;s6s16s21;d13;s13;s1;s2;s3;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s24;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;;1.7371,0,0;1.7414,1.0089,0;-1.7291,-2.0025,0;-1.7276,-3.0025,0;-.8638,-1.5013,0;-3.4597,-3.0051,0;-.8653,-.5013,0;-2.5929,-3.5038,0;-4.325,-3.5063,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.732,-.0025,0;-2.5915,-4.5038,0;2.6205,4.2625,0;1.6176,3.2654,0;2.6176,3.2625,0;2.6125,1.5125,0;-4.3235,-4.5063,0;-5.1917,-3.0076,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;-2.1625,-1.7532,0;-1.2943,-3.2519,0;-.4304,-1.7506,0;-3.4604,-2.5051,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;-3.0915,-4.5045,0;-2.0915,-4.5031,0;-2.5907,-5.0038,0;2.1205,4.2639,0;3.1205,4.261,0;2.622,4.7625,0;1.6161,2.7654,0;1.1176,3.2669,0;1.6191,3.7654,0;3.1176,3.261,0;-5.6244,-3.2583,0;
Duplicates	CHEMBL109539
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109539.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109539.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109539.sdf