CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7386 (3292)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey DDSLGZOYEPKPSJ-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 6

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 -0.24

logP 0.4925

PSA 46.17

MR 34.1577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.81222

PM7_Total_Energy_ev -1662.69405

PM7_Electronic_Energy_ev -7615.48378

PM7_Dipole_Debye 6.43646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.833

PM7_LUMO_Energy_ev 0.556

PM7_COSMO_Area_square_ang 175.62

PM7_COSMO_Volue_cubic_ang 171.54

PM7_Electron_Affinity_ev -0.556

PM7_Ionization_Energy_ev 9.833

PM7_Energy_Gap_ev 10.389

PM7_Global_Hardness_ev 5.1945

PM7_Global_Softness_ev 0.1925113100394648

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -1.298625

PM7_Electrophilicity_ev 2.07100608817018

OPENEYE_Name ~{N}-(4-oxobutyl)acetamide

SMILES C(=O)CCCNC(=O)C

Canonical_SMILES O=CCCCNC(=O)C

InChI 1/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)/f/h7H

InChI_3D 1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)

AuxInfo 1/1/N:3,5,4,6,1,2,7,8,9/F:m/rA:20nCCCCCCNOOHHHHHHHHHHH/rB:;s2;s1;s4;s5;s2s6;d1;d2;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-3,-3.4641,0;-3.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-3.5,-2.5981,0;-.25,.433,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.75,-4.7631,0;-.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;-1.75,-3.8971,0;

Duplicates ChEBI7386

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7386.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7386.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7386.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	DDSLGZOYEPKPSJ-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	6
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	-0.24
logP	0.4925
PSA	46.17
MR	34.1577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.81222
PM7_Total_Energy_ev	-1662.69405
PM7_Electronic_Energy_ev	-7615.48378
PM7_Dipole_Debye	6.43646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.833
PM7_LUMO_Energy_ev	0.556
PM7_COSMO_Area_square_ang	175.62
PM7_COSMO_Volue_cubic_ang	171.54
PM7_Electron_Affinity_ev	-0.556
PM7_Ionization_Energy_ev	9.833
PM7_Energy_Gap_ev	10.389
PM7_Global_Hardness_ev	5.1945
PM7_Global_Softness_ev	0.1925113100394648
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-1.298625
PM7_Electrophilicity_ev	2.07100608817018
OPENEYE_Name	~{N}-(4-oxobutyl)acetamide
SMILES	C(=O)CCCNC(=O)C
Canonical_SMILES	O=CCCCNC(=O)C
InChI	1/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)/f/h7H
InChI_3D	1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)
AuxInfo	1/1/N:3,5,4,6,1,2,7,8,9/F:m/rA:20nCCCCCCNOOHHHHHHHHHHH/rB:;s2;s1;s4;s5;s2s6;d1;d2;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-3,-3.4641,0;-3.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-3.5,-2.5981,0;-.25,.433,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.75,-4.7631,0;-.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;-1.75,-3.8971,0;
Duplicates	ChEBI7386
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7386.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7386.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7386.sdf