CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29123 (8593)

Formula C₇H₁₀NO₄

MW 172.16

InChIKey BCPSFKBPHHBDAI-WXJMEFSINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP -0.0543

PSA 83.47

MR 40.7365

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.72361

PM7_Total_Energy_ev -2364.98253

PM7_Electronic_Energy_ev -11634.68346

PM7_Dipole_Debye 5.71114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.142

PM7_LUMO_Energy_ev 3.417

PM7_COSMO_Area_square_ang 203.58

PM7_COSMO_Volue_cubic_ang 204.94

PM7_Electron_Affinity_ev -3.417

PM7_Ionization_Energy_ev 5.142

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -0.8625

PM7_Electronigativity_ev 0.8625

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 0.08691508937960042

OPENEYE_Name (2~{S})-2-acetamido-5-oxo-pentanoate

SMILES C(=O)CCC(C(=O)[O-])NC(=O)C

Canonical_SMILES O=CCC[C@@H](C(=O)O)NC(=O)C

InChI 1/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/fC7H10NO4/h8H/q-1

InChI_3D 1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1

AuxInfo 1/1/N:4,5,6,1,2,7,3,8,10,11,9,12/E:(11,12)/F:m/E:m/rA:22cCCCCCCCNO-OOOHHHHHHHHHH/rB:;;s2;s1;s5;s3s6;s2s7;s3;d1;d2;d3;s1;s4;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;-1.5,-4.3301,0;-2.366,-2.0981,0;-2,-5.1962,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3.2321,-2.5981,0;1,0,0;-.5,-4.3301,0;-2.366,-1.0981,0;-.25,.433,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-2.25,-5.6292,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.5,-3.4641,0;

Duplicates ChEBI29123

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29123.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29123.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29123.sdf

Formula	C₇H₁₀NO₄
MW	172.16
InChIKey	BCPSFKBPHHBDAI-WXJMEFSINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	-0.0543
PSA	83.47
MR	40.7365
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.72361
PM7_Total_Energy_ev	-2364.98253
PM7_Electronic_Energy_ev	-11634.68346
PM7_Dipole_Debye	5.71114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.142
PM7_LUMO_Energy_ev	3.417
PM7_COSMO_Area_square_ang	203.58
PM7_COSMO_Volue_cubic_ang	204.94
PM7_Electron_Affinity_ev	-3.417
PM7_Ionization_Energy_ev	5.142
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-0.8625
PM7_Electronigativity_ev	0.8625
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	0.08691508937960042
OPENEYE_Name	(2~{S})-2-acetamido-5-oxo-pentanoate
SMILES	C(=O)CCC(C(=O)[O-])NC(=O)C
Canonical_SMILES	O=CCC[C@@H](C(=O)O)NC(=O)C
InChI	1/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/fC7H10NO4/h8H/q-1
InChI_3D	1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1
AuxInfo	1/1/N:4,5,6,1,2,7,3,8,10,11,9,12/E:(11,12)/F:m/E:m/rA:22cCCCCCCCNO-OOOHHHHHHHHHH/rB:;;s2;s1;s5;s3s6;s2s7;s3;d1;d2;d3;s1;s4;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;-1.5,-4.3301,0;-2.366,-2.0981,0;-2,-5.1962,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3.2321,-2.5981,0;1,0,0;-.5,-4.3301,0;-2.366,-1.0981,0;-.25,.433,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-2.25,-5.6292,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.5,-3.4641,0;
Duplicates	ChEBI29123
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29123.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29123.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29123.sdf