CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110386_p7 (11228)

Formula C₂₁H₂₂NO₅

MW 368.41

InChIKey USANQTZIAWPGHJ-KDEUCMCLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.1941

PSA 93.56

MR 101.029

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.57936

PM7_Total_Energy_ev -4539.45142

PM7_Electronic_Energy_ev -34709.97115

PM7_Dipole_Debye 19.2568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.018

PM7_LUMO_Energy_ev 0.599

PM7_COSMO_Area_square_ang 403.12

PM7_COSMO_Volue_cubic_ang 456.1

PM7_Electron_Affinity_ev -0.599

PM7_Ionization_Energy_ev 5.018

PM7_Energy_Gap_ev 5.617

PM7_Global_Hardness_ev 2.8085

PM7_Global_Softness_ev 0.35606195478013175

PM7_Chemical_Potential_ev -2.2095

PM7_Electronigativity_ev 2.2095

PM7_Back_Donation_Energy_ev -0.702125

PM7_Electrophilicity_ev 0.8691276927185331

OPENEYE_Name (2~{E})-2-[(2-methoxy-5-methyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methylene]-7-(3-pyridyl)heptanoate

SMILES c1cc(cnc1)CCCCCC(=CC2=C(C(=O)C=C(C2=O)C)OC)C(=O)[O-]

Canonical_SMILES COC1=C(/C=C(/C(=O)O)CCCCCc2cccnc2)C(=O)C(=CC1=O)C

InChI 1/C21H23NO5/c1-14-11-18(23)20(27-2)17(19(14)24)12-16(21(25)26)9-5-3-4-7-15-8-6-10-22-13-15/h6,8,10-13H,3-5,7,9H2,1-2H3,(H,25,26)/p-1/fC21H22NO5/q-1

InChI_3D 1S/C21H23NO5/c1-14-11-18(23)20(27-2)17(19(14)24)12-16(21(25)26)9-5-3-4-7-15-8-6-10-22-13-15/h6,8,10-13H,3-5,7,9H2,1-2H3,(H,25,26)/b16-12+

AuxInfo 1/1/N:15,16,21,19,20,1,17,2,18,3,6,12,4,8,5,13,7,10,11,9,14,22,23,24,25,26,27/E:(25,26)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOOO-OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;d6;d7;s6s9;s7s8;s7;w12;s13;s8;;s5;s13;s17;s18;s19s20;d3s4;d10;d11;d14;s14;s9s16;s1;s2;s3;s4;s6;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;9.3027,-5.4001,0;7.5721,-4.3872,0;9.3071,-4.3949,0;7.5677,-5.3924,0;8.433,-5.8937,0;8.4418,-3.8834,0;6.0578,-3.51,0;6.0593,-2.51,0;6.926,-2.0113,0;10.1768,-3.9012,0;6.6972,-6.8899,0;1.7328,-.0038,0;5.194,-2.0088,0;2.5981,-.505,0;4.3287,-1.5075,0;3.4634,-1.0063,0;0,2.0104,0;8.4286,-6.8937,0;8.4462,-2.8834,0;6.9275,-1.0113,0;7.7913,-2.5125,0;6.7002,-5.8899,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.7342,-5.6526,0;5.6245,-3.7594,0;10.4236,-4.3361,0;9.93,-3.4664,0;10.6116,-3.6544,0;7.1972,-6.8913,0;6.1972,-6.8884,0;6.6958,-7.3899,0;1.4822,-.4364,0;1.9834,.4289,0;5.4446,-1.5761,0;4.9434,-2.4414,0;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;

Duplicates CHEMBL110386_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110386_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110386_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110386_p7.sdf

Formula	C₂₁H₂₂NO₅
MW	368.41
InChIKey	USANQTZIAWPGHJ-KDEUCMCLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.1941
PSA	93.56
MR	101.029
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.57936
PM7_Total_Energy_ev	-4539.45142
PM7_Electronic_Energy_ev	-34709.97115
PM7_Dipole_Debye	19.2568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.018
PM7_LUMO_Energy_ev	0.599
PM7_COSMO_Area_square_ang	403.12
PM7_COSMO_Volue_cubic_ang	456.1
PM7_Electron_Affinity_ev	-0.599
PM7_Ionization_Energy_ev	5.018
PM7_Energy_Gap_ev	5.617
PM7_Global_Hardness_ev	2.8085
PM7_Global_Softness_ev	0.35606195478013175
PM7_Chemical_Potential_ev	-2.2095
PM7_Electronigativity_ev	2.2095
PM7_Back_Donation_Energy_ev	-0.702125
PM7_Electrophilicity_ev	0.8691276927185331
OPENEYE_Name	(2~{E})-2-[(2-methoxy-5-methyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methylene]-7-(3-pyridyl)heptanoate
SMILES	c1cc(cnc1)CCCCCC(=CC2=C(C(=O)C=C(C2=O)C)OC)C(=O)[O-]
Canonical_SMILES	COC1=C(/C=C(/C(=O)O)CCCCCc2cccnc2)C(=O)C(=CC1=O)C
InChI	1/C21H23NO5/c1-14-11-18(23)20(27-2)17(19(14)24)12-16(21(25)26)9-5-3-4-7-15-8-6-10-22-13-15/h6,8,10-13H,3-5,7,9H2,1-2H3,(H,25,26)/p-1/fC21H22NO5/q-1
InChI_3D	1S/C21H23NO5/c1-14-11-18(23)20(27-2)17(19(14)24)12-16(21(25)26)9-5-3-4-7-15-8-6-10-22-13-15/h6,8,10-13H,3-5,7,9H2,1-2H3,(H,25,26)/b16-12+
AuxInfo	1/1/N:15,16,21,19,20,1,17,2,18,3,6,12,4,8,5,13,7,10,11,9,14,22,23,24,25,26,27/E:(25,26)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOOO-OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;d6;d7;s6s9;s7s8;s7;w12;s13;s8;;s5;s13;s17;s18;s19s20;d3s4;d10;d11;d14;s14;s9s16;s1;s2;s3;s4;s6;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;9.3027,-5.4001,0;7.5721,-4.3872,0;9.3071,-4.3949,0;7.5677,-5.3924,0;8.433,-5.8937,0;8.4418,-3.8834,0;6.0578,-3.51,0;6.0593,-2.51,0;6.926,-2.0113,0;10.1768,-3.9012,0;6.6972,-6.8899,0;1.7328,-.0038,0;5.194,-2.0088,0;2.5981,-.505,0;4.3287,-1.5075,0;3.4634,-1.0063,0;0,2.0104,0;8.4286,-6.8937,0;8.4462,-2.8834,0;6.9275,-1.0113,0;7.7913,-2.5125,0;6.7002,-5.8899,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.7342,-5.6526,0;5.6245,-3.7594,0;10.4236,-4.3361,0;9.93,-3.4664,0;10.6116,-3.6544,0;7.1972,-6.8913,0;6.1972,-6.8884,0;6.6958,-7.3899,0;1.4822,-.4364,0;1.9834,.4289,0;5.4446,-1.5761,0;4.9434,-2.4414,0;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;
Duplicates	CHEMBL110386_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110386_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110386_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110386_p7.sdf