CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106373 (6707)

Formula C₂₂H₂₅NO₆

MW 399.44

InChIKey AEEAURIKVRMKKC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.1682

PSA 102.79

MR 106.921

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.84771

PM7_Total_Energy_ev -4995.87582

PM7_Electronic_Energy_ev -40186.6508

PM7_Dipole_Debye 3.76297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.961

PM7_LUMO_Energy_ev -2.089

PM7_COSMO_Area_square_ang 425.17

PM7_COSMO_Volue_cubic_ang 484.59

PM7_Electron_Affinity_ev 2.089

PM7_Ionization_Energy_ev 9.961

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -6.025

PM7_Electronigativity_ev 6.025

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 4.611359883130081

OPENEYE_Name (2~{E})-2-[(4,5-dimethoxy-2-methyl-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)OC)OC)C)C(=O)O

Canonical_SMILES COC1=C(OC)C(=O)C(=C(C1=O)/C=C(/C(=O)O)CCCCCc1cccnc1)C

InChI 1/C22H25NO6/c1-14-17(19(25)21(29-3)20(28-2)18(14)24)12-16(22(26)27)10-6-4-5-8-15-9-7-11-23-13-15/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H25NO6/c1-14-17(19(25)21(29-3)20(28-2)18(14)24)12-16(22(26)27)10-6-4-5-8-15-9-7-11-23-13-15/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,26,27)/b16-12+

AuxInfo 1/1/N:15,17,16,22,20,21,1,18,2,19,3,12,4,7,5,13,6,11,10,9,8,14,23,25,24,26,27,29,28/E:(26,27)/F:15,17,16,22,20,21,1,18,2,19,3,12,4,7,5,13,6,11,10,9,8,14,23,25,24,27,26,29,28/rA:54nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;d8;s6s8;s7s9;s6;w12;s13;s7;;;s5;s13;s18;s19;s20s21;d3s4;d10;d11;d14;s14;s8s16;s9s17;s1;s2;s3;s4;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.8405,-4.1139,0;2.8353,-4.1139,0;3.8405,-5.8489,0;2.8353,-5.8489,0;4.338,-4.9814,0;2.3276,-4.9814,0;4.3417,-3.2486,0;5.3417,-3.25,0;5.8405,-4.1168,0;2.3378,-3.2464,0;5.3417,-6.7127,0;1.3378,-6.7193,0;2.3818,-.3797,0;5.843,-2.3847,0;3.2471,-.881,0;4.9777,-1.8835,0;4.1124,-1.3822,0;0,2.0104,0;5.338,-4.9814,0;1.3276,-4.9814,0;5.3392,-4.9821,0;6.8405,-4.1182,0;4.3417,-6.7142,0;2.3378,-6.7164,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0923,-2.8152,0;2.7716,-2.9976,0;1.9041,-3.4951,0;2.0891,-2.8126,0;5.341,-6.2127,0;5.3424,-7.2127,0;5.8417,-6.712,0;1.3363,-6.2193,0;1.3393,-7.2193,0;.8378,-6.7208,0;2.1311,-.8123,0;2.6324,.053,0;6.0936,-1.9521,0;6.2756,-2.6353,0;2.9964,-1.3136,0;3.4977,-.4483,0;5.2283,-1.4508,0;4.727,-2.3161,0;3.8617,-1.8149,0;4.363,-.9496,0;7.0898,-4.5516,0;

Duplicates CHEMBL106373

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106373.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106373.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106373.sdf

Formula	C₂₂H₂₅NO₆
MW	399.44
InChIKey	AEEAURIKVRMKKC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.1682
PSA	102.79
MR	106.921
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.84771
PM7_Total_Energy_ev	-4995.87582
PM7_Electronic_Energy_ev	-40186.6508
PM7_Dipole_Debye	3.76297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.961
PM7_LUMO_Energy_ev	-2.089
PM7_COSMO_Area_square_ang	425.17
PM7_COSMO_Volue_cubic_ang	484.59
PM7_Electron_Affinity_ev	2.089
PM7_Ionization_Energy_ev	9.961
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-6.025
PM7_Electronigativity_ev	6.025
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	4.611359883130081
OPENEYE_Name	(2~{E})-2-[(4,5-dimethoxy-2-methyl-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)OC)OC)C)C(=O)O
Canonical_SMILES	COC1=C(OC)C(=O)C(=C(C1=O)/C=C(/C(=O)O)CCCCCc1cccnc1)C
InChI	1/C22H25NO6/c1-14-17(19(25)21(29-3)20(28-2)18(14)24)12-16(22(26)27)10-6-4-5-8-15-9-7-11-23-13-15/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H25NO6/c1-14-17(19(25)21(29-3)20(28-2)18(14)24)12-16(22(26)27)10-6-4-5-8-15-9-7-11-23-13-15/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,26,27)/b16-12+
AuxInfo	1/1/N:15,17,16,22,20,21,1,18,2,19,3,12,4,7,5,13,6,11,10,9,8,14,23,25,24,26,27,29,28/E:(26,27)/F:15,17,16,22,20,21,1,18,2,19,3,12,4,7,5,13,6,11,10,9,8,14,23,25,24,27,26,29,28/rA:54nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;d8;s6s8;s7s9;s6;w12;s13;s7;;;s5;s13;s18;s19;s20s21;d3s4;d10;d11;d14;s14;s8s16;s9s17;s1;s2;s3;s4;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.8405,-4.1139,0;2.8353,-4.1139,0;3.8405,-5.8489,0;2.8353,-5.8489,0;4.338,-4.9814,0;2.3276,-4.9814,0;4.3417,-3.2486,0;5.3417,-3.25,0;5.8405,-4.1168,0;2.3378,-3.2464,0;5.3417,-6.7127,0;1.3378,-6.7193,0;2.3818,-.3797,0;5.843,-2.3847,0;3.2471,-.881,0;4.9777,-1.8835,0;4.1124,-1.3822,0;0,2.0104,0;5.338,-4.9814,0;1.3276,-4.9814,0;5.3392,-4.9821,0;6.8405,-4.1182,0;4.3417,-6.7142,0;2.3378,-6.7164,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0923,-2.8152,0;2.7716,-2.9976,0;1.9041,-3.4951,0;2.0891,-2.8126,0;5.341,-6.2127,0;5.3424,-7.2127,0;5.8417,-6.712,0;1.3363,-6.2193,0;1.3393,-7.2193,0;.8378,-6.7208,0;2.1311,-.8123,0;2.6324,.053,0;6.0936,-1.9521,0;6.2756,-2.6353,0;2.9964,-1.3136,0;3.4977,-.4483,0;5.2283,-1.4508,0;4.727,-2.3161,0;3.8617,-1.8149,0;4.363,-.9496,0;7.0898,-4.5516,0;
Duplicates	CHEMBL106373
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106373.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106373.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106373.sdf