CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182635 (97662)

Formula C₁₇H₂₁NO₅

MW 319.36

InChIKey WAGZSQGCUXDBOA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

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 1.74

logP 1.898

PSA 65.07

MR 89.156

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.78059

PM7_Total_Energy_ev -4033.33542

PM7_Electronic_Energy_ev -29205.75896

PM7_Dipole_Debye 6.53212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 351.6

PM7_COSMO_Volue_cubic_ang 381.71

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 2.7113020266930303

OPENEYE_Name 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]-2,3-dihydropyridin-6-one

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

Canonical_SMILES COc1cc(CCC(=O)N2CCC=CC2=O)cc(c1OC)OC

InChI 1/C17H21NO5/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/h4,6,10-11H,5,7-9H2,1-3H3

InChI_3D 1S/C17H21NO5/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/h4,6,10-11H,5,7-9H2,1-3H3

AuxInfo 1/0/N:13,14,15,8,11,7,16,17,12,1,2,3,4,5,9,10,6,18,19,20,21,22,23/E:(1,2)(10,11)(13,14)(21,22)/rA:44nCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s7;;s8;s11;;;;s3;s10s16;s9s10s12;d9;d10;s4s13;s5s14;s6s15;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:3.4627,4.0079,0;2.5952,5.5104,0;2.5981,4.5104,0;4.3332,4.5105,0;3.4657,6.013,0;4.3391,5.5156,0;-.8675,.4975,0;;-.8675,1.5027,0;0,3.0104,0;.8675,.4975,0;.8675,1.5027,0;5.1948,3.0079,0;2.5953,7.5105,0;6.0712,5.5156,0;1.7321,4.0104,0;.866,3.5104,0;0,2.0104,0;-1.735,2.0001,0;-.866,3.5104,0;5.1977,4.0079,0;3.4628,7.013,0;5.2052,6.0156,0;3.4619,3.5079,0;2.1618,5.7598,0;-1.3001,.2469,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;4.6948,3.0094,0;5.6948,3.0065,0;5.1933,2.5079,0;2.3465,7.0767,0;2.844,7.9442,0;2.1615,7.7592,0;5.8212,5.0826,0;6.3212,5.9486,0;6.5042,5.2656,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;.616,3.9434,0;

Duplicates ChEBI182635

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182635.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182635.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182635.sdf

Formula	C₁₇H₂₁NO₅
MW	319.36
InChIKey	WAGZSQGCUXDBOA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
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	1.74
logP	1.898
PSA	65.07
MR	89.156
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.78059
PM7_Total_Energy_ev	-4033.33542
PM7_Electronic_Energy_ev	-29205.75896
PM7_Dipole_Debye	6.53212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	351.6
PM7_COSMO_Volue_cubic_ang	381.71
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	2.7113020266930303
OPENEYE_Name	1-[3-(3,4,5-trimethoxyphenyl)propanoyl]-2,3-dihydropyridin-6-one
SMILES	c1c(cc(c(c1OC)OC)OC)CCC(=O)N2C(=O)C=CCC2
Canonical_SMILES	COc1cc(CCC(=O)N2CCC=CC2=O)cc(c1OC)OC
InChI	1/C17H21NO5/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/h4,6,10-11H,5,7-9H2,1-3H3
InChI_3D	1S/C17H21NO5/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/h4,6,10-11H,5,7-9H2,1-3H3
AuxInfo	1/0/N:13,14,15,8,11,7,16,17,12,1,2,3,4,5,9,10,6,18,19,20,21,22,23/E:(1,2)(10,11)(13,14)(21,22)/rA:44nCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s7;;s8;s11;;;;s3;s10s16;s9s10s12;d9;d10;s4s13;s5s14;s6s15;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:3.4627,4.0079,0;2.5952,5.5104,0;2.5981,4.5104,0;4.3332,4.5105,0;3.4657,6.013,0;4.3391,5.5156,0;-.8675,.4975,0;;-.8675,1.5027,0;0,3.0104,0;.8675,.4975,0;.8675,1.5027,0;5.1948,3.0079,0;2.5953,7.5105,0;6.0712,5.5156,0;1.7321,4.0104,0;.866,3.5104,0;0,2.0104,0;-1.735,2.0001,0;-.866,3.5104,0;5.1977,4.0079,0;3.4628,7.013,0;5.2052,6.0156,0;3.4619,3.5079,0;2.1618,5.7598,0;-1.3001,.2469,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;4.6948,3.0094,0;5.6948,3.0065,0;5.1933,2.5079,0;2.3465,7.0767,0;2.844,7.9442,0;2.1615,7.7592,0;5.8212,5.0826,0;6.3212,5.9486,0;6.5042,5.2656,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;.616,3.9434,0;
Duplicates	ChEBI182635
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182635.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182635.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182635.sdf