CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8241 (3686)

Formula C₁₇H₁₉NO₅

MW 317.34

InChIKey VABYUUZNAVQNPG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 1.9786

PSA 65.07

MR 89.474

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.25867

PM7_Total_Energy_ev -4005.52599

PM7_Electronic_Energy_ev -28415.22281

PM7_Dipole_Debye 4.25291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 341.62

PM7_COSMO_Volue_cubic_ang 377.93

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 2.859347275070578

OPENEYE_Name 1-[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

SMILES c1c(cc(c(c1OC)OC)OC)C=CC(=O)N2C(=O)C=CCC2

Canonical_SMILES COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(c1OC)OC

InChI 1/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3

InChI_3D 1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+

AuxInfo 1/0/N:15,16,17,8,13,7,10,11,14,1,2,3,4,5,9,12,6,18,19,20,21,22,23/E:(1,2)(10,11)(13,14)(21,22)/rA:42nCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s7;s3;w10;s11;s8;s13;;;;s9s12s14;d9;d12;s4s15;s5s16;s6s17;s1;s2;s7;s8;s10;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:2.5966,4.5079,0;1.7291,6.0104,0;1.7321,5.0104,0;3.4672,5.0105,0;2.5997,6.513,0;3.4731,6.0156,0;-.8675,.4975,0;;-.8675,1.5027,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;.8675,.4975,0;.8675,1.5027,0;4.3288,3.5079,0;3.4613,8.0156,0;5.2052,6.0156,0;0,2.0104,0;-1.735,2.0001,0;-.866,3.5104,0;4.3317,4.5079,0;2.5967,7.513,0;4.3391,6.5156,0;2.5959,4.0079,0;1.2958,6.2598,0;-1.3001,.2469,0;0,-.5,0;.433,4.7604,0;1.299,3.2604,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;3.8288,3.5094,0;4.8288,3.5064,0;4.3273,3.0079,0;3.7125,7.5833,0;3.21,8.4478,0;3.8935,8.2669,0;4.9552,5.5826,0;5.4552,6.4486,0;5.6382,5.7656,0;

Duplicates ChEBI8241;ChEBI92424

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8241.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8241.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8241.sdf

Formula	C₁₇H₁₉NO₅
MW	317.34
InChIKey	VABYUUZNAVQNPG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	1.9786
PSA	65.07
MR	89.474
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.25867
PM7_Total_Energy_ev	-4005.52599
PM7_Electronic_Energy_ev	-28415.22281
PM7_Dipole_Debye	4.25291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	341.62
PM7_COSMO_Volue_cubic_ang	377.93
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	2.859347275070578
OPENEYE_Name	1-[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
SMILES	c1c(cc(c(c1OC)OC)OC)C=CC(=O)N2C(=O)C=CCC2
Canonical_SMILES	COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(c1OC)OC
InChI	1/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3
InChI_3D	1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
AuxInfo	1/0/N:15,16,17,8,13,7,10,11,14,1,2,3,4,5,9,12,6,18,19,20,21,22,23/E:(1,2)(10,11)(13,14)(21,22)/rA:42nCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s7;s3;w10;s11;s8;s13;;;;s9s12s14;d9;d12;s4s15;s5s16;s6s17;s1;s2;s7;s8;s10;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:2.5966,4.5079,0;1.7291,6.0104,0;1.7321,5.0104,0;3.4672,5.0105,0;2.5997,6.513,0;3.4731,6.0156,0;-.8675,.4975,0;;-.8675,1.5027,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;.8675,.4975,0;.8675,1.5027,0;4.3288,3.5079,0;3.4613,8.0156,0;5.2052,6.0156,0;0,2.0104,0;-1.735,2.0001,0;-.866,3.5104,0;4.3317,4.5079,0;2.5967,7.513,0;4.3391,6.5156,0;2.5959,4.0079,0;1.2958,6.2598,0;-1.3001,.2469,0;0,-.5,0;.433,4.7604,0;1.299,3.2604,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;3.8288,3.5094,0;4.8288,3.5064,0;4.3273,3.0079,0;3.7125,7.5833,0;3.21,8.4478,0;3.8935,8.2669,0;4.9552,5.5826,0;5.4552,6.4486,0;5.6382,5.7656,0;
Duplicates	ChEBI8241;ChEBI92424
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8241.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8241.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8241.sdf