CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193479 (106814)

Formula C₁₇H₁₇NO₄

MW 299.33

InChIKey VSHUQLRHTJOKTA-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.5664

PSA 89.79

MR 84.5117

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.32808

PM7_Total_Energy_ev -3684.54399

PM7_Electronic_Energy_ev -24345.12568

PM7_Dipole_Debye 4.14694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 332.36

PM7_COSMO_Volue_cubic_ang 362.57

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -4.841

PM7_Electronigativity_ev 4.841

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 2.8385757025193796

OPENEYE_Name (~{E})-3-(3,4-dihydroxyphenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

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

Canonical_SMILES O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(cc1)O

InChI 1/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/f/h18H

InChI_3D 1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+

AuxInfo 1/1/N:2,3,1,13,5,6,4,14,16,17,7,9,8,10,11,12,15,18,20,21,22,19/E:(1,2)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;w13;s14;s9;s16;s15s17;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s20;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;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;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;-.433,3.2604,0;

Duplicates ChEBI193479

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193479.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193479.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193479.sdf

Formula	C₁₇H₁₇NO₄
MW	299.33
InChIKey	VSHUQLRHTJOKTA-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.5664
PSA	89.79
MR	84.5117
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.32808
PM7_Total_Energy_ev	-3684.54399
PM7_Electronic_Energy_ev	-24345.12568
PM7_Dipole_Debye	4.14694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	332.36
PM7_COSMO_Volue_cubic_ang	362.57
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-4.841
PM7_Electronigativity_ev	4.841
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	2.8385757025193796
OPENEYE_Name	(~{E})-3-(3,4-dihydroxyphenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILES	c1cc(c(cc1C=CC(=O)NCCc2ccc(cc2)O)O)O
Canonical_SMILES	O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(cc1)O
InChI	1/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/f/h18H
InChI_3D	1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+
AuxInfo	1/1/N:2,3,1,13,5,6,4,14,16,17,7,9,8,10,11,12,15,18,20,21,22,19/E:(1,2)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;w13;s14;s9;s16;s15s17;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s20;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;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;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;-.433,3.2604,0;
Duplicates	ChEBI193479
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193479.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193479.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193479.sdf