CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189364_p7 (103608)

Formula C₁₈H₁₆NO₅

MW 326.33

InChIKey WDDXZETYSGHOSC-KYWKILPHNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.3702

PSA 99.77

MR 90.1647

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.3607

PM7_Total_Energy_ev -4090.61342

PM7_Electronic_Energy_ev -26627.32101

PM7_Dipole_Debye 25.17061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.601

PM7_LUMO_Energy_ev 0.806

PM7_COSMO_Area_square_ang 361.25

PM7_COSMO_Volue_cubic_ang 387.81

PM7_Electron_Affinity_ev -0.806

PM7_Ionization_Energy_ev 4.601

PM7_Energy_Gap_ev 5.407

PM7_Global_Hardness_ev 2.7035

PM7_Global_Softness_ev 0.369890882189754

PM7_Chemical_Potential_ev -1.8975

PM7_Electronigativity_ev 1.8975

PM7_Back_Donation_Energy_ev -0.675875

PM7_Electrophilicity_ev 0.6658972165711116

OPENEYE_Name 2-[2-[[(2~{E},4~{E})-5-(4-hydroxyphenyl)penta-2,4-dienoyl]amino]ethyl]-6-oxo-pyran-4-olate

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)/p-1/fC18H16NO5/h21h,19H/q-1

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:40nCCCCCCCCCCCCCCCCCCNOOOOO-HHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI189364_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189364_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189364_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189364_p7.sdf

Formula	C₁₈H₁₆NO₅
MW	326.33
InChIKey	WDDXZETYSGHOSC-KYWKILPHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.3702
PSA	99.77
MR	90.1647
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.3607
PM7_Total_Energy_ev	-4090.61342
PM7_Electronic_Energy_ev	-26627.32101
PM7_Dipole_Debye	25.17061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.601
PM7_LUMO_Energy_ev	0.806
PM7_COSMO_Area_square_ang	361.25
PM7_COSMO_Volue_cubic_ang	387.81
PM7_Electron_Affinity_ev	-0.806
PM7_Ionization_Energy_ev	4.601
PM7_Energy_Gap_ev	5.407
PM7_Global_Hardness_ev	2.7035
PM7_Global_Softness_ev	0.369890882189754
PM7_Chemical_Potential_ev	-1.8975
PM7_Electronigativity_ev	1.8975
PM7_Back_Donation_Energy_ev	-0.675875
PM7_Electrophilicity_ev	0.6658972165711116
OPENEYE_Name	2-[2-[[(2~{E},4~{E})-5-(4-hydroxyphenyl)penta-2,4-dienoyl]amino]ethyl]-6-oxo-pyran-4-olate
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)/p-1/fC18H16NO5/h21h,19H/q-1
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:40nCCCCCCCCCCCCCCCCCCNOOOOO-HHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI189364_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189364_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189364_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189364_p7.sdf