CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183450_p0_t0 (98259)

Formula C₉H₁₃NO₄

MW 199.21

InChIKey YGHGYSLYLVTSQS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 0.2018

PSA 72.47

MR 49.3897

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.81538

PM7_Total_Energy_ev -2648.29098

PM7_Electronic_Energy_ev -14229.98034

PM7_Dipole_Debye 7.59959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 240.88

PM7_COSMO_Volue_cubic_ang 242.09

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 8.988

PM7_Global_Hardness_ev 4.494

PM7_Global_Softness_ev 0.22251891410769917

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -1.1235

PM7_Electrophilicity_ev 2.482885625278149

OPENEYE_Name methyl 2-[(2-acetyl-3-oxo-but-1-enyl)amino]acetate

SMILES C(=C(C(=O)C)C(=O)C)NCC(=O)OC

Canonical_SMILES COC(=O)CNC=C(C(=O)C)C(=O)C

InChI 1/C9H13NO4/c1-6(11)8(7(2)12)4-10-5-9(13)14-3/h4,10H,5H2,1-3H3

InChI_3D 1S/C9H13NO4/c1-6(11)8(7(2)12)4-10-5-9(13)14-3/h4,10H,5H2,1-3H3

AuxInfo 1/0/N:6,7,8,1,9,3,4,2,5,10,11,12,13,14/E:(1,2)(6,7)(11,12)/rA:27nCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s2;s2;;s3;s4;;s5;s1s9;d3;d4;d5;s5s8;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;-1.5,-.866,0;0,-1.7321,0;.5,2.5981,0;-2,0,0;-.5,-2.5981,0;2,3.4641,0;0,1.7321,0;-.5,.866,0;-2,-1.7321,0;1,-1.7321,0;0,3.4641,0;1.5,2.5981,0;.5,0,0;-2.433,-.25,0;-1.567,.25,0;-2.25,.433,0;-.933,-2.3481,0;-.75,-3.0311,0;-.067,-2.8481,0;2.433,3.2141,0;1.567,3.7141,0;2.25,3.8971,0;.433,1.4821,0;-.433,1.9821,0;-1,.866,0;

Duplicates ChEBI183450_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183450_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183450_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183450_p0_t0.sdf

Formula	C₉H₁₃NO₄
MW	199.21
InChIKey	YGHGYSLYLVTSQS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	0.2018
PSA	72.47
MR	49.3897
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.81538
PM7_Total_Energy_ev	-2648.29098
PM7_Electronic_Energy_ev	-14229.98034
PM7_Dipole_Debye	7.59959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	240.88
PM7_COSMO_Volue_cubic_ang	242.09
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	8.988
PM7_Global_Hardness_ev	4.494
PM7_Global_Softness_ev	0.22251891410769917
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-1.1235
PM7_Electrophilicity_ev	2.482885625278149
OPENEYE_Name	methyl 2-[(2-acetyl-3-oxo-but-1-enyl)amino]acetate
SMILES	C(=C(C(=O)C)C(=O)C)NCC(=O)OC
Canonical_SMILES	COC(=O)CNC=C(C(=O)C)C(=O)C
InChI	1/C9H13NO4/c1-6(11)8(7(2)12)4-10-5-9(13)14-3/h4,10H,5H2,1-3H3
InChI_3D	1S/C9H13NO4/c1-6(11)8(7(2)12)4-10-5-9(13)14-3/h4,10H,5H2,1-3H3
AuxInfo	1/0/N:6,7,8,1,9,3,4,2,5,10,11,12,13,14/E:(1,2)(6,7)(11,12)/rA:27nCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s2;s2;;s3;s4;;s5;s1s9;d3;d4;d5;s5s8;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;-1.5,-.866,0;0,-1.7321,0;.5,2.5981,0;-2,0,0;-.5,-2.5981,0;2,3.4641,0;0,1.7321,0;-.5,.866,0;-2,-1.7321,0;1,-1.7321,0;0,3.4641,0;1.5,2.5981,0;.5,0,0;-2.433,-.25,0;-1.567,.25,0;-2.25,.433,0;-.933,-2.3481,0;-.75,-3.0311,0;-.067,-2.8481,0;2.433,3.2141,0;1.567,3.7141,0;2.25,3.8971,0;.433,1.4821,0;-.433,1.9821,0;-1,.866,0;
Duplicates	ChEBI183450_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183450_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183450_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183450_p0_t0.sdf