CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16459 (5659)

Formula C₅H₁₁NO

MW 101.15

InChIKey IPWFJLQDVFKJDU-MDVJYLRGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 1.3622

PSA 43.09

MR 29.0564

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.20436

PM7_Total_Energy_ev -1245.17155

PM7_Electronic_Energy_ev -5361.17336

PM7_Dipole_Debye 3.97677

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.354

PM7_LUMO_Energy_ev 1.388

PM7_COSMO_Area_square_ang 153.77

PM7_COSMO_Volue_cubic_ang 142.65

PM7_Electron_Affinity_ev -1.388

PM7_Ionization_Energy_ev 10.354

PM7_Energy_Gap_ev 11.742

PM7_Global_Hardness_ev 5.871

PM7_Global_Softness_ev 0.170328734457503

PM7_Chemical_Potential_ev -4.483

PM7_Electronigativity_ev 4.483

PM7_Back_Donation_Energy_ev -1.46775

PM7_Electrophilicity_ev 1.7115729006983478

OPENEYE_Name pentanamide

SMILES C(=O)(CCCC)N

Canonical_SMILES CCCCC(=O)N

InChI 1/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)/f/h6H2

InChI_3D 1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)

AuxInfo 1/1/N:2,4,5,3,1,6,7/F:m/rA:18nCCCCCNOHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;-1,.866,0;

Duplicates ChEBI16459

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16459.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16459.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16459.sdf

Formula	C₅H₁₁NO
MW	101.15
InChIKey	IPWFJLQDVFKJDU-MDVJYLRGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	1.3622
PSA	43.09
MR	29.0564
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.20436
PM7_Total_Energy_ev	-1245.17155
PM7_Electronic_Energy_ev	-5361.17336
PM7_Dipole_Debye	3.97677
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.354
PM7_LUMO_Energy_ev	1.388
PM7_COSMO_Area_square_ang	153.77
PM7_COSMO_Volue_cubic_ang	142.65
PM7_Electron_Affinity_ev	-1.388
PM7_Ionization_Energy_ev	10.354
PM7_Energy_Gap_ev	11.742
PM7_Global_Hardness_ev	5.871
PM7_Global_Softness_ev	0.170328734457503
PM7_Chemical_Potential_ev	-4.483
PM7_Electronigativity_ev	4.483
PM7_Back_Donation_Energy_ev	-1.46775
PM7_Electrophilicity_ev	1.7115729006983478
OPENEYE_Name	pentanamide
SMILES	C(=O)(CCCC)N
Canonical_SMILES	CCCCC(=O)N
InChI	1/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)/f/h6H2
InChI_3D	1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)
AuxInfo	1/1/N:2,4,5,3,1,6,7/F:m/rA:18nCCCCCNOHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;-1,.866,0;
Duplicates	ChEBI16459
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16459.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16459.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16459.sdf