CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30322 (8874)

Formula C₅H₉NO₂

MW 115.13

InChIKey ARJPPNFIEQKVBB-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 0.1024

PSA 46.17

MR 29.3507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.24037

PM7_Total_Energy_ev -1512.84034

PM7_Electronic_Energy_ev -6462.72655

PM7_Dipole_Debye 1.63304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.824

PM7_LUMO_Energy_ev 0.374

PM7_COSMO_Area_square_ang 154.8

PM7_COSMO_Volue_cubic_ang 148.22

PM7_Electron_Affinity_ev -0.374

PM7_Ionization_Energy_ev 9.824

PM7_Energy_Gap_ev 10.198

PM7_Global_Hardness_ev 5.099

PM7_Global_Softness_ev 0.19611688566385566

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -1.27475

PM7_Electrophilicity_ev 2.1892160227495587

OPENEYE_Name ~{N}-(3-oxopropyl)acetamide

SMILES C(=O)CCNC(=O)C

Canonical_SMILES O=CCCNC(=O)C

InChI 1/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)/f/h6H

InChI_3D 1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)

AuxInfo 1/1/N:3,4,5,1,2,6,7,8/F:m/rA:17nCCCCCNOOHHHHHHHHH/rB:;s2;s1;s4;s2s5;d1;d2;s1;s3;s3;s3;s4;s4;s5;s5;s6;/rC:;-2.5,-2.5981,0;-3,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3,-1.7321,0;-.25,.433,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-3.0311,0;

Duplicates ChEBI30322

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30322.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30322.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30322.sdf

Formula	C₅H₉NO₂
MW	115.13
InChIKey	ARJPPNFIEQKVBB-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	0.1024
PSA	46.17
MR	29.3507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.24037
PM7_Total_Energy_ev	-1512.84034
PM7_Electronic_Energy_ev	-6462.72655
PM7_Dipole_Debye	1.63304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.824
PM7_LUMO_Energy_ev	0.374
PM7_COSMO_Area_square_ang	154.8
PM7_COSMO_Volue_cubic_ang	148.22
PM7_Electron_Affinity_ev	-0.374
PM7_Ionization_Energy_ev	9.824
PM7_Energy_Gap_ev	10.198
PM7_Global_Hardness_ev	5.099
PM7_Global_Softness_ev	0.19611688566385566
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-1.27475
PM7_Electrophilicity_ev	2.1892160227495587
OPENEYE_Name	~{N}-(3-oxopropyl)acetamide
SMILES	C(=O)CCNC(=O)C
Canonical_SMILES	O=CCCNC(=O)C
InChI	1/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)/f/h6H
InChI_3D	1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)
AuxInfo	1/1/N:3,4,5,1,2,6,7,8/F:m/rA:17nCCCCCNOOHHHHHHHHH/rB:;s2;s1;s4;s2s5;d1;d2;s1;s3;s3;s3;s4;s4;s5;s5;s6;/rC:;-2.5,-2.5981,0;-3,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3,-1.7321,0;-.25,.433,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-3.0311,0;
Duplicates	ChEBI30322
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30322.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30322.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30322.sdf