CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108223 (8785)

Formula C₂₅H₃₁NO₅

MW 425.52

InChIKey KFOLGYCWAUMOPP-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.7545

PSA 93.56

MR 120.257

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.96258

PM7_Total_Energy_ev -5151.42818

PM7_Electronic_Energy_ev -43963.27466

PM7_Dipole_Debye 5.33003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.909

PM7_LUMO_Energy_ev -1.969

PM7_COSMO_Area_square_ang 472.51

PM7_COSMO_Volue_cubic_ang 537.11

PM7_Electron_Affinity_ev 1.969

PM7_Ionization_Energy_ev 9.909

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -5.939

PM7_Electronigativity_ev 5.939

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 4.442282241813602

OPENEYE_Name (2~{E})-2-[(5-butoxy-2,4-dimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methylene]-7-(3-pyridyl)heptanoic acid

SMILES c1cc(cnc1)CCCCCC(=CC2=C(C(=O)C(=C(C2=O)OCCCC)C)C)C(=O)O

Canonical_SMILES CCCCOC1=C(C)C(=O)C(=C(C1=O)/C=C(/C(=O)O)CCCCCc1cccnc1)C

InChI 1/C25H31NO5/c1-4-5-14-31-24-18(3)22(27)17(2)21(23(24)28)15-20(25(29)30)12-8-6-7-10-19-11-9-13-26-16-19/h9,11,13,15-16H,4-8,10,12,14H2,1-3H3,(H,29,30)/f/h29H

InChI_3D 1S/C25H31NO5/c1-4-5-14-31-24-18(3)22(27)17(2)21(23(24)28)15-20(25(29)30)12-8-6-7-10-19-11-9-13-26-16-19/h9,11,13,15-16H,4-8,10,12,14H2,1-3H3,(H,29,30)/b20-15+

AuxInfo 1/1/N:17,15,16,20,24,23,21,22,1,18,2,19,3,25,12,4,7,8,5,13,6,11,10,9,14,26,28,27,29,30,31/E:(29,30)/F:17,15,16,20,24,23,21,22,1,18,2,19,3,25,12,4,7,8,5,13,6,11,10,9,14,26,28,27,30,29,31/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;d8;s6s9;s7s8;s6;w12;s13;s7;s8;;s5;s13;s17;s18;s19;s21s22;s20;s24;d3s4;d10;d11;d14;s14;s9s25;s1;s2;s3;s4;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.1915,-3.7379,0;2.1863,-3.7379,0;2.1863,-5.4729,0;3.1915,-5.4729,0;3.689,-4.6054,0;1.6786,-4.6054,0;3.6927,-2.8726,0;4.6927,-2.8741,0;5.1915,-3.7408,0;1.6888,-2.8704,0;1.6888,-6.3404,0;7.6927,-6.3324,0;1.7328,-.0038,0;5.194,-2.0088,0;6.6927,-6.3339,0;2.5981,-.505,0;4.3287,-1.5075,0;3.4634,-1.0063,0;5.6927,-6.3353,0;4.6927,-6.3368,0;0,2.0104,0;4.689,-4.6054,0;.6786,-4.6054,0;4.6902,-4.6061,0;6.1915,-3.7423,0;3.6927,-6.3382,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4434,-2.4393,0;2.1226,-2.6217,0;1.2551,-3.1192,0;1.4401,-2.4367,0;1.2551,-6.0917,0;2.1226,-6.5891,0;1.4401,-6.7742,0;7.692,-5.8324,0;7.6935,-6.8324,0;8.1927,-6.3317,0;1.4822,-.4364,0;1.9834,.4289,0;5.4446,-1.5761,0;5.6266,-2.2594,0;6.6935,-6.8339,0;6.692,-5.8339,0;2.3475,-.9377,0;2.8487,-.0724,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.2128,-1.4389,0;3.714,-.5736,0;5.6935,-6.8353,0;5.692,-5.8353,0;4.6935,-6.8368,0;4.692,-5.8368,0;6.4409,-4.1757,0;

Duplicates CHEMBL108223

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108223.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108223.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108223.sdf

Formula	C₂₅H₃₁NO₅
MW	425.52
InChIKey	KFOLGYCWAUMOPP-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.7545
PSA	93.56
MR	120.257
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.96258
PM7_Total_Energy_ev	-5151.42818
PM7_Electronic_Energy_ev	-43963.27466
PM7_Dipole_Debye	5.33003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.909
PM7_LUMO_Energy_ev	-1.969
PM7_COSMO_Area_square_ang	472.51
PM7_COSMO_Volue_cubic_ang	537.11
PM7_Electron_Affinity_ev	1.969
PM7_Ionization_Energy_ev	9.909
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-5.939
PM7_Electronigativity_ev	5.939
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	4.442282241813602
OPENEYE_Name	(2~{E})-2-[(5-butoxy-2,4-dimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methylene]-7-(3-pyridyl)heptanoic acid
SMILES	c1cc(cnc1)CCCCCC(=CC2=C(C(=O)C(=C(C2=O)OCCCC)C)C)C(=O)O
Canonical_SMILES	CCCCOC1=C(C)C(=O)C(=C(C1=O)/C=C(/C(=O)O)CCCCCc1cccnc1)C
InChI	1/C25H31NO5/c1-4-5-14-31-24-18(3)22(27)17(2)21(23(24)28)15-20(25(29)30)12-8-6-7-10-19-11-9-13-26-16-19/h9,11,13,15-16H,4-8,10,12,14H2,1-3H3,(H,29,30)/f/h29H
InChI_3D	1S/C25H31NO5/c1-4-5-14-31-24-18(3)22(27)17(2)21(23(24)28)15-20(25(29)30)12-8-6-7-10-19-11-9-13-26-16-19/h9,11,13,15-16H,4-8,10,12,14H2,1-3H3,(H,29,30)/b20-15+
AuxInfo	1/1/N:17,15,16,20,24,23,21,22,1,18,2,19,3,25,12,4,7,8,5,13,6,11,10,9,14,26,28,27,29,30,31/E:(29,30)/F:17,15,16,20,24,23,21,22,1,18,2,19,3,25,12,4,7,8,5,13,6,11,10,9,14,26,28,27,30,29,31/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;d8;s6s9;s7s8;s6;w12;s13;s7;s8;;s5;s13;s17;s18;s19;s21s22;s20;s24;d3s4;d10;d11;d14;s14;s9s25;s1;s2;s3;s4;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.1915,-3.7379,0;2.1863,-3.7379,0;2.1863,-5.4729,0;3.1915,-5.4729,0;3.689,-4.6054,0;1.6786,-4.6054,0;3.6927,-2.8726,0;4.6927,-2.8741,0;5.1915,-3.7408,0;1.6888,-2.8704,0;1.6888,-6.3404,0;7.6927,-6.3324,0;1.7328,-.0038,0;5.194,-2.0088,0;6.6927,-6.3339,0;2.5981,-.505,0;4.3287,-1.5075,0;3.4634,-1.0063,0;5.6927,-6.3353,0;4.6927,-6.3368,0;0,2.0104,0;4.689,-4.6054,0;.6786,-4.6054,0;4.6902,-4.6061,0;6.1915,-3.7423,0;3.6927,-6.3382,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4434,-2.4393,0;2.1226,-2.6217,0;1.2551,-3.1192,0;1.4401,-2.4367,0;1.2551,-6.0917,0;2.1226,-6.5891,0;1.4401,-6.7742,0;7.692,-5.8324,0;7.6935,-6.8324,0;8.1927,-6.3317,0;1.4822,-.4364,0;1.9834,.4289,0;5.4446,-1.5761,0;5.6266,-2.2594,0;6.6935,-6.8339,0;6.692,-5.8339,0;2.3475,-.9377,0;2.8487,-.0724,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.2128,-1.4389,0;3.714,-.5736,0;5.6935,-6.8353,0;5.692,-5.8353,0;4.6935,-6.8368,0;4.692,-5.8368,0;6.4409,-4.1757,0;
Duplicates	CHEMBL108223
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108223.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108223.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108223.sdf