CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189364_p0 (103607)

Formula C₁₈H₁₇NO₅

MW 327.34

InChIKey WDDXZETYSGHOSC-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.3702

PSA 99.77

MR 90.1647

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.29049

PM7_Total_Energy_ev -4102.01965

PM7_Electronic_Energy_ev -27086.14507

PM7_Dipole_Debye 4.16519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 362.52

PM7_COSMO_Volue_cubic_ang 391.39

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -5.056

PM7_Electronigativity_ev 5.056

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 3.1412061931678545

OPENEYE_Name (2~{E},4~{E})-~{N}-[2-(4-hydroxy-6-oxo-pyran-2-yl)ethyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide

SMILES c1cc(ccc1C=CC=CC(=O)NCCc2cc(cc(=O)o2)O)O

Canonical_SMILES O=C(NCCc1cc(O)cc(=O)o1)/C=C/C=C/c1ccc(cc1)O

InChI 1/C18H17NO5/c20-14-7-5-13(6-8-14)3-1-2-4-17(22)19-10-9-16-11-15(21)12-18(23)24-16/h1-8,11-12,20-21H,9-10H2,(H,19,22)/f/h19H

InChI_3D 1S/C18H17NO5/c20-14-7-5-13(6-8-14)3-1-2-4-17(22)19-10-9-16-11-15(21)12-18(23)24-16/h1-8,11-12,20-21H,9-10H2,(H,19,22)/b3-1+,4-2+

AuxInfo 1/1/N:13,14,12,15,1,2,3,4,17,18,8,7,5,6,9,10,16,11,19,23,24,21,20,22/E:(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;d8;s7;s5;w12;s13;w14;s15;s10;s17;s16s18;d11;d16;s10s11;s6;s9;s1;s2;s3;s4;s7;s8;s12;s13;s14;s15;s17;s17;s18;s18;s19;s23;s24;/rC:6.0814,8.4874,0;6.9444,6.9823,0;6.9534,8.9874,0;7.8165,7.4823,0;6.0813,7.4873,0;7.8253,8.4874,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;5.2138,6.9899,0;5.2109,5.9899,0;4.3434,5.4925,0;4.3404,4.4925,0;3.4729,3.995,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;-1.735,2.0001,0;2.6084,4.4976,0;0,2.0104,0;8.6928,8.9848,0;0,-1,0;5.6487,8.738,0;6.9422,6.4823,0;6.9534,9.4874,0;8.248,7.2297,0;-1.3001,.2469,0;1.3001,.2469,0;4.7816,7.2412,0;5.6432,5.7386,0;3.9111,5.7437,0;4.7727,4.2412,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.9023,2.7438,0;8.6943,9.4848,0;.433,-1.25,0;

Duplicates ChEBI189364_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189364_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189364_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189364_p0.sdf

Formula	C₁₈H₁₇NO₅
MW	327.34
InChIKey	WDDXZETYSGHOSC-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.3702
PSA	99.77
MR	90.1647
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.29049
PM7_Total_Energy_ev	-4102.01965
PM7_Electronic_Energy_ev	-27086.14507
PM7_Dipole_Debye	4.16519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	362.52
PM7_COSMO_Volue_cubic_ang	391.39
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-5.056
PM7_Electronigativity_ev	5.056
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	3.1412061931678545
OPENEYE_Name	(2~{E},4~{E})-~{N}-[2-(4-hydroxy-6-oxo-pyran-2-yl)ethyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide
SMILES	c1cc(ccc1C=CC=CC(=O)NCCc2cc(cc(=O)o2)O)O
Canonical_SMILES	O=C(NCCc1cc(O)cc(=O)o1)/C=C/C=C/c1ccc(cc1)O
InChI	1/C18H17NO5/c20-14-7-5-13(6-8-14)3-1-2-4-17(22)19-10-9-16-11-15(21)12-18(23)24-16/h1-8,11-12,20-21H,9-10H2,(H,19,22)/f/h19H
InChI_3D	1S/C18H17NO5/c20-14-7-5-13(6-8-14)3-1-2-4-17(22)19-10-9-16-11-15(21)12-18(23)24-16/h1-8,11-12,20-21H,9-10H2,(H,19,22)/b3-1+,4-2+
AuxInfo	1/1/N:13,14,12,15,1,2,3,4,17,18,8,7,5,6,9,10,16,11,19,23,24,21,20,22/E:(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;d8;s7;s5;w12;s13;w14;s15;s10;s17;s16s18;d11;d16;s10s11;s6;s9;s1;s2;s3;s4;s7;s8;s12;s13;s14;s15;s17;s17;s18;s18;s19;s23;s24;/rC:6.0814,8.4874,0;6.9444,6.9823,0;6.9534,8.9874,0;7.8165,7.4823,0;6.0813,7.4873,0;7.8253,8.4874,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;5.2138,6.9899,0;5.2109,5.9899,0;4.3434,5.4925,0;4.3404,4.4925,0;3.4729,3.995,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;-1.735,2.0001,0;2.6084,4.4976,0;0,2.0104,0;8.6928,8.9848,0;0,-1,0;5.6487,8.738,0;6.9422,6.4823,0;6.9534,9.4874,0;8.248,7.2297,0;-1.3001,.2469,0;1.3001,.2469,0;4.7816,7.2412,0;5.6432,5.7386,0;3.9111,5.7437,0;4.7727,4.2412,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.9023,2.7438,0;8.6943,9.4848,0;.433,-1.25,0;
Duplicates	ChEBI189364_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189364_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189364_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189364_p0.sdf