CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17818 (6650)

Formula C₁₈H₁₉NO₄

MW 313.35

InChIKey NPNNKDMSXVRADT-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.8694

PSA 78.79

MR 88.9807

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.95276

PM7_Total_Energy_ev -3834.07683

PM7_Electronic_Energy_ev -26573.28107

PM7_Dipole_Debye 3.30518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 351.7

PM7_COSMO_Volue_cubic_ang 383.9

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 8.168

PM7_Global_Hardness_ev 4.084

PM7_Global_Softness_ev 0.24485798237022527

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -1.021

PM7_Electrophilicity_ev 2.6677551420176298

OPENEYE_Name (~{E})-3-(4-hydroxy-3-methoxy-phenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

SMILES c1cc(c(cc1C=CC(=O)NCCc2ccc(cc2)O)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)ccc1O

InChI 1/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+

AuxInfo 1/1/N:16,2,3,1,13,5,6,4,14,17,18,7,9,8,10,11,12,15,19,21,22,20,23/E:(2,3)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;w13;s14;;s9;s17;s15s18;d15;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s21;s22;/rC:;7.7928,-.51,0;6.9231,-2.0113,0;-.8675,.4975,0;8.6626,-1.0139,0;7.7929,-2.5152,0;.8675,1.5027,0;.8675,.4975,0;6.9275,-1.0113,0;8.6671,-2.019,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;6.0622,-.51,0;5.1969,-.0088,0;4.3316,.4925,0;3.4634,-1.0063,0;9.5324,-2.5203,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;7.7928,-.01,0;6.4894,-2.2601,0;-1.3001,.2469,0;9.0953,-.7632,0;7.7907,-3.0152,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.8116,-.9427,0;6.3128,-.0774,0;4.9463,-.4414,0;5.4475,.4239,0;4.3323,.9925,0;9.9658,-2.2709,0;-2.1673,1.7489,0;

Duplicates ChEBI17818;ChEBI185384

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17818.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17818.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17818.sdf

Formula	C₁₈H₁₉NO₄
MW	313.35
InChIKey	NPNNKDMSXVRADT-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.8694
PSA	78.79
MR	88.9807
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.95276
PM7_Total_Energy_ev	-3834.07683
PM7_Electronic_Energy_ev	-26573.28107
PM7_Dipole_Debye	3.30518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	351.7
PM7_COSMO_Volue_cubic_ang	383.9
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	8.168
PM7_Global_Hardness_ev	4.084
PM7_Global_Softness_ev	0.24485798237022527
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-1.021
PM7_Electrophilicity_ev	2.6677551420176298
OPENEYE_Name	(~{E})-3-(4-hydroxy-3-methoxy-phenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILES	c1cc(c(cc1C=CC(=O)NCCc2ccc(cc2)O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)ccc1O
InChI	1/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
AuxInfo	1/1/N:16,2,3,1,13,5,6,4,14,17,18,7,9,8,10,11,12,15,19,21,22,20,23/E:(2,3)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;w13;s14;;s9;s17;s15s18;d15;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s21;s22;/rC:;7.7928,-.51,0;6.9231,-2.0113,0;-.8675,.4975,0;8.6626,-1.0139,0;7.7929,-2.5152,0;.8675,1.5027,0;.8675,.4975,0;6.9275,-1.0113,0;8.6671,-2.019,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;6.0622,-.51,0;5.1969,-.0088,0;4.3316,.4925,0;3.4634,-1.0063,0;9.5324,-2.5203,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;7.7928,-.01,0;6.4894,-2.2601,0;-1.3001,.2469,0;9.0953,-.7632,0;7.7907,-3.0152,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.8116,-.9427,0;6.3128,-.0774,0;4.9463,-.4414,0;5.4475,.4239,0;4.3323,.9925,0;9.9658,-2.2709,0;-2.1673,1.7489,0;
Duplicates	ChEBI17818;ChEBI185384
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17818.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17818.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17818.sdf