CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182627_t0 (97657)

Formula C₅H₉NO₂

MW 115.13

InChIKey ATWLCPHWYPSRBQ-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 3

Unbranched_Chain 2

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 -0.32

logP 0.1024

PSA 46.17

MR 29.3507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.26902

PM7_Total_Energy_ev -1513.06055

PM7_Electronic_Energy_ev -6471.87538

PM7_Dipole_Debye 2.07433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.968

PM7_LUMO_Energy_ev 0.357

PM7_COSMO_Area_square_ang 156.64

PM7_COSMO_Volue_cubic_ang 149.32

PM7_Electron_Affinity_ev -0.357

PM7_Ionization_Energy_ev 9.968

PM7_Energy_Gap_ev 10.325

PM7_Global_Hardness_ev 5.1625

PM7_Global_Softness_ev 0.1937046004842615

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -1.290625

PM7_Electrophilicity_ev 2.2365937288135593

OPENEYE_Name ~{N}-methyl-3-oxo-butanamide

SMILES C(=O)(C)CC(=O)NC

Canonical_SMILES CNC(=O)CC(=O)C

InChI 1/C5H9NO2/c1-4(7)3-5(8)6-2/h3H2,1-2H3,(H,6,8)/f/h6H

InChI_3D 1S/C5H9NO2/c1-4(7)3-5(8)6-2/h3H2,1-2H3,(H,6,8)

AuxInfo 1/1/N:3,4,5,1,2,6,7,8/F:m/rA:17nCCCCCNOOHHHHHHHHH/rB:;s1;;s1s2;s2s4;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;-1,1.7321,0;-.5,-.866,0;-1,3.4641,0;-.5,.866,0;-.5,2.5981,0;1,0,0;-2,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.567,3.7141,0;-1.433,3.2141,0;-1.25,3.8971,0;-.933,.616,0;-.067,1.116,0;0,2.5981,0;

Duplicates ChEBI182627_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182627_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182627_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182627_t0.sdf

Formula	C₅H₉NO₂
MW	115.13
InChIKey	ATWLCPHWYPSRBQ-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	3
Unbranched_Chain	2
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	-0.32
logP	0.1024
PSA	46.17
MR	29.3507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.26902
PM7_Total_Energy_ev	-1513.06055
PM7_Electronic_Energy_ev	-6471.87538
PM7_Dipole_Debye	2.07433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.968
PM7_LUMO_Energy_ev	0.357
PM7_COSMO_Area_square_ang	156.64
PM7_COSMO_Volue_cubic_ang	149.32
PM7_Electron_Affinity_ev	-0.357
PM7_Ionization_Energy_ev	9.968
PM7_Energy_Gap_ev	10.325
PM7_Global_Hardness_ev	5.1625
PM7_Global_Softness_ev	0.1937046004842615
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-1.290625
PM7_Electrophilicity_ev	2.2365937288135593
OPENEYE_Name	~{N}-methyl-3-oxo-butanamide
SMILES	C(=O)(C)CC(=O)NC
Canonical_SMILES	CNC(=O)CC(=O)C
InChI	1/C5H9NO2/c1-4(7)3-5(8)6-2/h3H2,1-2H3,(H,6,8)/f/h6H
InChI_3D	1S/C5H9NO2/c1-4(7)3-5(8)6-2/h3H2,1-2H3,(H,6,8)
AuxInfo	1/1/N:3,4,5,1,2,6,7,8/F:m/rA:17nCCCCCNOOHHHHHHHHH/rB:;s1;;s1s2;s2s4;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;-1,1.7321,0;-.5,-.866,0;-1,3.4641,0;-.5,.866,0;-.5,2.5981,0;1,0,0;-2,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.567,3.7141,0;-1.433,3.2141,0;-1.25,3.8971,0;-.933,.616,0;-.067,1.116,0;0,2.5981,0;
Duplicates	ChEBI182627_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182627_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182627_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182627_t0.sdf