CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28828 (8433)

Formula C₁₃H₁₇NO₄

MW 251.28

InChIKey SKAWDTAMLOJQNK-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 1.3934

PSA 75.63

MR 66.5597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.66092

PM7_Total_Energy_ev -3194.43932

PM7_Electronic_Energy_ev -21121.76418

PM7_Dipole_Debye 4.74944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.048

PM7_COSMO_Area_square_ang 276.12

PM7_COSMO_Volue_cubic_ang 312.07

PM7_Electron_Affinity_ev 0.048

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 9.124

PM7_Global_Hardness_ev 4.562

PM7_Global_Softness_ev 0.21920210434020165

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -1.1405

PM7_Electrophilicity_ev 2.3292525208242

OPENEYE_Name ethyl (2~{S})-2-acetamido-3-(4-hydroxyphenyl)propanoate

SMILES c1cc(ccc1CC(C(=O)OCC)NC(=O)C)O

Canonical_SMILES CCOC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C

InChI 1/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1

AuxInfo 1/1/N:10,9,12,1,2,3,4,11,7,5,6,13,8,14,15,17,16,18/E:(4,5)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;s5;s10;s8s11;s7s13;d7;d8;s6;s8s12;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;0,-3,0;-2.5,-2.866,0;2.5981,-2.5,0;0,-1,0;1.7321,-3,0;0,-2,0;-1,-2,0;-1,-3.7321,0;-.866,-3.5,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;2.8481,-2.933,0;2.3481,-2.067,0;3.0311,-2.25,0;.5,-1,0;-.5,-1,0;1.4821,-2.567,0;1.9821,-3.433,0;.5,-2,0;-1.25,-1.567,0;-.433,3.2604,0;

Duplicates ChEBI28828;ChEBI110178_s0;ChEBI177653_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28828.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28828.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28828.sdf

Formula	C₁₃H₁₇NO₄
MW	251.28
InChIKey	SKAWDTAMLOJQNK-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	1.3934
PSA	75.63
MR	66.5597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.66092
PM7_Total_Energy_ev	-3194.43932
PM7_Electronic_Energy_ev	-21121.76418
PM7_Dipole_Debye	4.74944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.048
PM7_COSMO_Area_square_ang	276.12
PM7_COSMO_Volue_cubic_ang	312.07
PM7_Electron_Affinity_ev	0.048
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	9.124
PM7_Global_Hardness_ev	4.562
PM7_Global_Softness_ev	0.21920210434020165
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-1.1405
PM7_Electrophilicity_ev	2.3292525208242
OPENEYE_Name	ethyl (2~{S})-2-acetamido-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)OCC)NC(=O)C)O
Canonical_SMILES	CCOC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C
InChI	1/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1
AuxInfo	1/1/N:10,9,12,1,2,3,4,11,7,5,6,13,8,14,15,17,16,18/E:(4,5)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;s5;s10;s8s11;s7s13;d7;d8;s6;s8s12;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;0,-3,0;-2.5,-2.866,0;2.5981,-2.5,0;0,-1,0;1.7321,-3,0;0,-2,0;-1,-2,0;-1,-3.7321,0;-.866,-3.5,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;2.8481,-2.933,0;2.3481,-2.067,0;3.0311,-2.25,0;.5,-1,0;-.5,-1,0;1.4821,-2.567,0;1.9821,-3.433,0;.5,-2,0;-1.25,-1.567,0;-.433,3.2604,0;
Duplicates	ChEBI28828;ChEBI110178_s0;ChEBI177653_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28828.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28828.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28828.sdf