CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28376 (8186)

Formula C₈H₁₃NO₄

MW 187.2

InChIKey NGCXIFFZXAZRAF-ULJANMDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP 0.3374

PSA 83.47

MR 45.5435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.48982

PM7_Total_Energy_ev -2526.33521

PM7_Electronic_Energy_ev -12943.92584

PM7_Dipole_Debye 2.805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.87

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 229.67

PM7_COSMO_Volue_cubic_ang 231.53

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 9.87

PM7_Energy_Gap_ev 9.017

PM7_Global_Hardness_ev 4.5085

PM7_Global_Softness_ev 0.22180326050792948

PM7_Chemical_Potential_ev -5.3615

PM7_Electronigativity_ev 5.3615

PM7_Back_Donation_Energy_ev -1.127125

PM7_Electrophilicity_ev 3.187943024287457

OPENEYE_Name 6-acetamido-2-oxo-hexanoic acid

SMILES C(=O)(C(=O)O)CCCCNC(=O)C

Canonical_SMILES CC(=O)NCCCCC(=O)C(=O)O

InChI 1/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/f/h9,12H

InChI_3D 1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)

AuxInfo 1/1/N:4,6,7,5,8,3,1,2,9,12,10,11,13/E:(12,13)/F:4,6,7,5,8,3,1,2,9,12,10,13,11/rA:26nCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:s1;;s3;s1;s5;s6;s7;s3s8;d1;d2;d3;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;/rC:;-.5,-.866,0;-3.5,4.3301,0;-4,5.1962,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-1.5,-.866,0;-4,3.4641,0;0,-1.7321,0;-4.433,4.9462,0;-3.567,5.4462,0;-4.25,5.6292,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.25,4.7631,0;-.25,-2.1651,0;

Duplicates ChEBI28376

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28376.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28376.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28376.sdf

Formula	C₈H₁₃NO₄
MW	187.2
InChIKey	NGCXIFFZXAZRAF-ULJANMDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	0.3374
PSA	83.47
MR	45.5435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.48982
PM7_Total_Energy_ev	-2526.33521
PM7_Electronic_Energy_ev	-12943.92584
PM7_Dipole_Debye	2.805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.87
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	229.67
PM7_COSMO_Volue_cubic_ang	231.53
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	9.87
PM7_Energy_Gap_ev	9.017
PM7_Global_Hardness_ev	4.5085
PM7_Global_Softness_ev	0.22180326050792948
PM7_Chemical_Potential_ev	-5.3615
PM7_Electronigativity_ev	5.3615
PM7_Back_Donation_Energy_ev	-1.127125
PM7_Electrophilicity_ev	3.187943024287457
OPENEYE_Name	6-acetamido-2-oxo-hexanoic acid
SMILES	C(=O)(C(=O)O)CCCCNC(=O)C
Canonical_SMILES	CC(=O)NCCCCC(=O)C(=O)O
InChI	1/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/f/h9,12H
InChI_3D	1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)
AuxInfo	1/1/N:4,6,7,5,8,3,1,2,9,12,10,11,13/E:(12,13)/F:4,6,7,5,8,3,1,2,9,12,10,13,11/rA:26nCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:s1;;s3;s1;s5;s6;s7;s3s8;d1;d2;d3;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;/rC:;-.5,-.866,0;-3.5,4.3301,0;-4,5.1962,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-1.5,-.866,0;-4,3.4641,0;0,-1.7321,0;-4.433,4.9462,0;-3.567,5.4462,0;-4.25,5.6292,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.25,4.7631,0;-.25,-2.1651,0;
Duplicates	ChEBI28376
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28376.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28376.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28376.sdf