CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31130_p0 (9137)

Formula C₅H₁₁NO

MW 101.15

InChIKey SZBGXBOFCGNPEU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 1.0146

PSA 43.09

MR 29.0564

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.4755

PM7_Total_Energy_ev -1244.05622

PM7_Electronic_Energy_ev -5272.38758

PM7_Dipole_Debye 2.27888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev 0.554

PM7_COSMO_Area_square_ang 155.2

PM7_COSMO_Volue_cubic_ang 143.77

PM7_Electron_Affinity_ev -0.554

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 10.174

PM7_Global_Hardness_ev 5.087

PM7_Global_Softness_ev 0.19657951641438962

PM7_Chemical_Potential_ev -4.533

PM7_Electronigativity_ev 4.533

PM7_Back_Donation_Energy_ev -1.27175

PM7_Electrophilicity_ev 2.0196666994299193

OPENEYE_Name 5-aminopentanal

SMILES C(=O)CCCCN

Canonical_SMILES NCCCCC=O

InChI 1/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2

InChI_3D 1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2

AuxInfo 1/0/N:3,4,2,5,1,6,7/rA:18nCCCCCNOHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-4.7631,0;-3,-4.3301,0;

Duplicates ChEBI31130_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31130_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31130_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31130_p0.sdf

Formula	C₅H₁₁NO
MW	101.15
InChIKey	SZBGXBOFCGNPEU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	1.0146
PSA	43.09
MR	29.0564
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.4755
PM7_Total_Energy_ev	-1244.05622
PM7_Electronic_Energy_ev	-5272.38758
PM7_Dipole_Debye	2.27888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	0.554
PM7_COSMO_Area_square_ang	155.2
PM7_COSMO_Volue_cubic_ang	143.77
PM7_Electron_Affinity_ev	-0.554
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	10.174
PM7_Global_Hardness_ev	5.087
PM7_Global_Softness_ev	0.19657951641438962
PM7_Chemical_Potential_ev	-4.533
PM7_Electronigativity_ev	4.533
PM7_Back_Donation_Energy_ev	-1.27175
PM7_Electrophilicity_ev	2.0196666994299193
OPENEYE_Name	5-aminopentanal
SMILES	C(=O)CCCCN
Canonical_SMILES	NCCCCC=O
InChI	1/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2
InChI_3D	1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2
AuxInfo	1/0/N:3,4,2,5,1,6,7/rA:18nCCCCCNOHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-4.7631,0;-3,-4.3301,0;
Duplicates	ChEBI31130_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31130_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31130_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31130_p0.sdf